3-Dihydrocadambine

Catalog Number	ACM54483840
CAS Number	54483-84-0
Synonyms	Pyrano[4,3:4,5]azepino[1,2:1,2]pyrido[3,4-b]indole-1-carboxylic acid, 4-(β-D-glucopyranosyloxy)-4,4a,5,6,8,9,14,14b,15,15a-decahydro-5-hydroxy-, methyl ester, (4S,4aS,5S,14bS,15aS)-
IUPAC Name	methyl (1S,15S,16S,17S,21S)-15-hydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate
Molecular Weight	546.57
Molecular Formula	C27H34N2O10
Canonical SMILES	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]3C4=C(CCN3C[C@H]2O)C5=CC=CC=C5N4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI	InChI=1S/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23(33)22(32)19(10-30)38-27)20-14(15)8-17-21-13(6-7-29(17)9-18(20)31)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17+,18-,19-,20+,22-,23+,24-,26+,27+/m1/s1
InChI Key	HNZGKRAKJFZQAY-SBAWYOAKSA-N
Purity	98%
Appearance	Solid
Complexity	936
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Exact Mass	546.22134529
Heavy Atom Count	39
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	6
Isomeric SMILES	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]3C4=C(CCN3C[C@H]2O)C5=CC=CC=C5N4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Monoisotopic Mass	546.22134529
PhysicalState	Powder
Rotatable Bond Count	5
Topological Polar Surface Area	174 Ų

Custom Q&A

What is the product name of the compound with CAS number 54483-84-0?

The product name is 3-dihydrocadambine.

What are some synonyms of 3-dihydrocadambine?

Some synonyms include 3alpha-dihydrocadambine and 3α-dihydrocadambine.

What is the molecular formula of 3-dihydrocadambine?

The molecular formula is C27H34N2O10.

What is the molar mass of 3-dihydrocadambine?

The molar mass is 546.57 g/mol.

What is the boiling point of 3-dihydrocadambine?

The boiling point is predicted to be 802.9±65.0 °C.

What is the density of 3-dihydrocadambine?

The density is predicted to be 1.56±0.1 g/cm3.

What is the pka value of 3-dihydrocadambine?

The pka is predicted to be 12.80±0.70.

What is the chemical structure of 3-dihydrocadambine?

The chemical structure is Pyrano[4'',3'':4',5']azepino[1',2':1,2]pyrido[3,4-b]indole-1-carboxylic acid, 4-(β-D-glucopyranosyloxy)-4,4a,5,6,8,9,14,14b,15,15a-decahydro-5-hydroxy-, methyl ester, (4S,4aS,5S,14bS,15aS)-.

What is the predicted boiling point range of 3-dihydrocadambine?

The predicted boiling point range is 802.9±65.0 °C.

What is the molecular weight of 3-dihydrocadambine?

The molecular weight is 546.57 g/mol.

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