(7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C27H34O3S — CID 90655718

IUPAC(7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCOc1ccc(CS[C@@H]2CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]23)cc1
InChIInChI=1S/C27H34O3S/c1-26-12-10-19(28)14-18(26)15-23(31-16-17-4-6-20(30-3)7-5-17)25-21-8-9-24(29)27(21,2)13-11-22(25)26/h4-7,14,21-23,25H,8-13,15-16H2,1-3H3/t21-,22-,23+,25-,26-,27-/m0/s1
InChIKeyIYYCIRLLVDXMID-UMIMZVJRSA-N
MW438.63 g/mol
LogP6.01
Rot. Bonds4

About (7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 90655718) has the molecular formula C27H34O3S and a molecular weight of 438.63 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID90655718
Molecular FormulaC27H34O3S
Molecular Weight438.63 g/mol
Exact Mass438.22
IUPAC Name(7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCOc1ccc(CS[C@@H]2CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]23)cc1
InChIInChI=1S/C27H34O3S/c1-26-12-10-19(28)14-18(26)15-23(31-16-17-4-6-20(30-3)7-5-17)25-21-8-9-24(29)27(21,2)13-11-22(25)26/h4-7,14,21-23,25H,8-13,15-16H2,1-3H3/t21-,22-,23+,25-,26-,27-/m0/s1
InChIKeyIYYCIRLLVDXMID-UMIMZVJRSA-N
XLogP6.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 90655718) is (7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is COc1ccc(CS[C@@H]2CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]23)cc1.
What is the InChIKey of (7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is IYYCIRLLVDXMID-UMIMZVJRSA-N. The full InChI is InChI=1S/C27H34O3S/c1-26-12-10-19(28)14-18(26)15-23(31-16-17-4-6-20(30-3)7-5-17)25-21-8-9-24(29)27(21,2)13-11-22(25)26/h4-7,14,21-23,25H,8-13,15-16H2,1-3H3/t21-,22-,23+,25-,26-,27-/m0/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 438.63 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 90655718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).