(8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C31H41FN2O4 — CID 67792968

IUPAC(8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C31H41FN2O4/c1-29-11-9-23(35)17-20(29)3-8-24-25-10-12-31(38,30(25,2)18-26(36)28(24)29)27(37)19-33-13-15-34(16-14-33)22-6-4-21(32)5-7-22/h4-7,17,24-26,28,36,38H,3,8-16,18-19H2,1-2H3/t24-,25-,26?,28+,29-,30-,31-/m0/s1
InChIKeyDUZOHXGIDHKDMV-BXTHELIYSA-N
MW524.68 g/mol
LogP3.75
Rot. Bonds4

About (8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 67792968) has the molecular formula C31H41FN2O4 and a molecular weight of 524.68 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID67792968
Molecular FormulaC31H41FN2O4
Molecular Weight524.68 g/mol
Exact Mass524.31
IUPAC Name(8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C31H41FN2O4/c1-29-11-9-23(35)17-20(29)3-8-24-25-10-12-31(38,30(25,2)18-26(36)28(24)29)27(37)19-33-13-15-34(16-14-33)22-6-4-21(32)5-7-22/h4-7,17,24-26,28,36,38H,3,8-16,18-19H2,1-2H3/t24-,25-,26?,28+,29-,30-,31-/m0/s1
InChIKeyDUZOHXGIDHKDMV-BXTHELIYSA-N
XLogP3.75
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.68
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 67792968) is (8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is DUZOHXGIDHKDMV-BXTHELIYSA-N. The full InChI is InChI=1S/C31H41FN2O4/c1-29-11-9-23(35)17-20(29)3-8-24-25-10-12-31(38,30(25,2)18-26(36)28(24)29)27(37)19-33-13-15-34(16-14-33)22-6-4-21(32)5-7-22/h4-7,17,24-26,28,36,38H,3,8-16,18-19H2,1-2H3/t24-,25-,26?,28+,29-,30-,31-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 524.68 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67792968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).