(7S,8R,9S,13S,14S)-13-(oxan-2-yloxymethyl)-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthren-6-one

C37H51F5O3S — CID 154294741

IUPAC(7S,8R,9S,13S,14S)-13-(oxan-2-yloxymethyl)-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESO=C1c2ccccc2[C@H]2CC[C@]3(COC4CCCCO4)C=CC[C@H]3[C@@H]2[C@@H]1CCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C37H51F5O3S/c38-36(39,37(40,41)42)21-13-25-46-24-11-5-3-1-2-4-6-16-30-33-28(27-14-7-8-15-29(27)34(30)43)19-22-35(20-12-17-31(33)35)26-45-32-18-9-10-23-44-32/h7-8,12,14-15,20,28,30-33H,1-6,9-11,13,16-19,21-26H2/t28-,30+,31+,32?,33+,35+/m1/s1
InChIKeyTXEUYBVFLHYFQQ-GSVLEAJFSA-N
MW670.87 g/mol
LogP10.93
Rot. Bonds17

About (7S,8R,9S,13S,14S)-13-(oxan-2-yloxymethyl)-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthren-6-one

(7S,8R,9S,13S,14S)-13-(oxan-2-yloxymethyl)-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthren-6-one (PubChem CID 154294741) has the molecular formula C37H51F5O3S and a molecular weight of 670.87 g/mol. Its IUPAC name is (7S,8R,9S,13S,14S)-13-(oxan-2-yloxymethyl)-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(7S,8R,9S,13S,14S)-13-(oxan-2-yloxymethyl)-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthren-6-one
PubChem CID154294741
Molecular FormulaC37H51F5O3S
Molecular Weight670.87 g/mol
Exact Mass670.35
IUPAC Name(7S,8R,9S,13S,14S)-13-(oxan-2-yloxymethyl)-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESO=C1c2ccccc2[C@H]2CC[C@]3(COC4CCCCO4)C=CC[C@H]3[C@@H]2[C@@H]1CCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C37H51F5O3S/c38-36(39,37(40,41)42)21-13-25-46-24-11-5-3-1-2-4-6-16-30-33-28(27-14-7-8-15-29(27)34(30)43)19-22-35(20-12-17-31(33)35)26-45-32-18-9-10-23-44-32/h7-8,12,14-15,20,28,30-33H,1-6,9-11,13,16-19,21-26H2/t28-,30+,31+,32?,33+,35+/m1/s1
InChIKeyTXEUYBVFLHYFQQ-GSVLEAJFSA-N
XLogP10.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.87
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,13S,14S)-13-(oxan-2-yloxymethyl)-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (7S,8R,9S,13S,14S)-13-(oxan-2-yloxymethyl)-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthren-6-one (CID 154294741) is (7S,8R,9S,13S,14S)-13-(oxan-2-yloxymethyl)-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (7S,8R,9S,13S,14S)-13-(oxan-2-yloxymethyl)-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (7S,8R,9S,13S,14S)-13-(oxan-2-yloxymethyl)-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthren-6-one is O=C1c2ccccc2[C@H]2CC[C@]3(COC4CCCCO4)C=CC[C@H]3[C@@H]2[C@@H]1CCCCCCCCCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of (7S,8R,9S,13S,14S)-13-(oxan-2-yloxymethyl)-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthren-6-one?
The InChIKey is TXEUYBVFLHYFQQ-GSVLEAJFSA-N. The full InChI is InChI=1S/C37H51F5O3S/c38-36(39,37(40,41)42)21-13-25-46-24-11-5-3-1-2-4-6-16-30-33-28(27-14-7-8-15-29(27)34(30)43)19-22-35(20-12-17-31(33)35)26-45-32-18-9-10-23-44-32/h7-8,12,14-15,20,28,30-33H,1-6,9-11,13,16-19,21-26H2/t28-,30+,31+,32?,33+,35+/m1/s1.
What are the key properties of (7S,8R,9S,13S,14S)-13-(oxan-2-yloxymethyl)-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthren-6-one?
(7S,8R,9S,13S,14S)-13-(oxan-2-yloxymethyl)-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthren-6-one has a molecular weight of 670.87 g/mol, XLogP of 10.93, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,13S,14S)-13-(oxan-2-yloxymethyl)-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 154294741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).