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

C27H34O2S — CID 90655717

IUPAC(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethylsulfanyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1C[C@@H](SCCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C27H34O2S/c1-26-13-10-20(28)16-19(26)17-23(30-15-12-18-6-4-3-5-7-18)25-21-8-9-24(29)27(21,2)14-11-22(25)26/h3-7,16,21-23,25H,8-15,17H2,1-2H3/t21-,22-,23+,25-,26-,27-/m0/s1
InChIKeyFZWHPBPVRBDEFM-UMIMZVJRSA-N
MW422.63 g/mol
LogP6.04
Rot. Bonds4

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

(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethylsulfanyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 90655717) has the molecular formula C27H34O2S and a molecular weight of 422.63 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethylsulfanyl)-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)-10,13-dimethyl-7-(2-phenylethylsulfanyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID90655717
Molecular FormulaC27H34O2S
Molecular Weight422.63 g/mol
Exact Mass422.23
IUPAC Name(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethylsulfanyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1C[C@@H](SCCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C27H34O2S/c1-26-13-10-20(28)16-19(26)17-23(30-15-12-18-6-4-3-5-7-18)25-21-8-9-24(29)27(21,2)14-11-22(25)26/h3-7,16,21-23,25H,8-15,17H2,1-2H3/t21-,22-,23+,25-,26-,27-/m0/s1
InChIKeyFZWHPBPVRBDEFM-UMIMZVJRSA-N
XLogP6.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.63
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethylsulfanyl)-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)-10,13-dimethyl-7-(2-phenylethylsulfanyl)-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)-10,13-dimethyl-7-(2-phenylethylsulfanyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 90655717) is (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethylsulfanyl)-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)-10,13-dimethyl-7-(2-phenylethylsulfanyl)-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)-10,13-dimethyl-7-(2-phenylethylsulfanyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CCC(=O)C=C1C[C@@H](SCCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethylsulfanyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is FZWHPBPVRBDEFM-UMIMZVJRSA-N. The full InChI is InChI=1S/C27H34O2S/c1-26-13-10-20(28)16-19(26)17-23(30-15-12-18-6-4-3-5-7-18)25-21-8-9-24(29)27(21,2)14-11-22(25)26/h3-7,16,21-23,25H,8-15,17H2,1-2H3/t21-,22-,23+,25-,26-,27-/m0/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethylsulfanyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethylsulfanyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 422.63 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethylsulfanyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 90655717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).