(8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid

C27H32O4 — CID 71271704

IUPAC(8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid
SMILESCOC1Cc2cc(OCc3ccccc3)ccc2[C@H]2CC[C@]3(C)C[C@@H](C(=O)O)C[C@H]3[C@H]12
InChIInChI=1S/C27H32O4/c1-27-11-10-22-21-9-8-20(31-16-17-6-4-3-5-7-17)12-18(21)14-24(30-2)25(22)23(27)13-19(15-27)26(28)29/h3-9,12,19,22-25H,10-11,13-16H2,1-2H3,(H,28,29)/t19-,22+,23-,24?,25+,27+/m0/s1
InChIKeyLTUXQYGEPMLBLK-AJIJQBQGSA-N
MW420.55 g/mol
LogP5.45
Rot. Bonds5

About (8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid

(8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid (PubChem CID 71271704) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is (8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid.

Molecular Properties

Compound Name(8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid
PubChem CID71271704
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name(8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid
SMILESCOC1Cc2cc(OCc3ccccc3)ccc2[C@H]2CC[C@]3(C)C[C@@H](C(=O)O)C[C@H]3[C@H]12
InChIInChI=1S/C27H32O4/c1-27-11-10-22-21-9-8-20(31-16-17-6-4-3-5-7-17)12-18(21)14-24(30-2)25(22)23(27)13-19(15-27)26(28)29/h3-9,12,19,22-25H,10-11,13-16H2,1-2H3,(H,28,29)/t19-,22+,23-,24?,25+,27+/m0/s1
InChIKeyLTUXQYGEPMLBLK-AJIJQBQGSA-N
XLogP5.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid?
The IUPAC name of (8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid (CID 71271704) is (8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid.
What is the SMILES notation for (8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid?
The canonical SMILES for (8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid is COC1Cc2cc(OCc3ccccc3)ccc2[C@H]2CC[C@]3(C)C[C@@H](C(=O)O)C[C@H]3[C@H]12.
What is the InChIKey of (8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid?
The InChIKey is LTUXQYGEPMLBLK-AJIJQBQGSA-N. The full InChI is InChI=1S/C27H32O4/c1-27-11-10-22-21-9-8-20(31-16-17-6-4-3-5-7-17)12-18(21)14-24(30-2)25(22)23(27)13-19(15-27)26(28)29/h3-9,12,19,22-25H,10-11,13-16H2,1-2H3,(H,28,29)/t19-,22+,23-,24?,25+,27+/m0/s1.
What are the key properties of (8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid?
(8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid has a molecular weight of 420.55 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid is sourced from PubChem (CID 71271704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).