(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(5-fluoro-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H40FNO — CID 169312159

IUPAC(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(5-fluoro-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CCc1ccc(F)cn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H40FNO/c1-18(4-7-21-8-6-20(29)17-30-21)24-10-11-25-23-9-5-19-16-22(31)12-14-27(19,2)26(23)13-15-28(24,25)3/h5-6,8,17-18,22-26,31H,4,7,9-16H2,1-3H3/t18-,22+,23+,24-,25+,26+,27+,28-/m1/s1
InChIKeyMSMPTGZZFFZENL-UJSHJDKLSA-N
MW425.63 g/mol
LogP6.73
Rot. Bonds4

About (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(5-fluoro-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(5-fluoro-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 169312159) has the molecular formula C28H40FNO and a molecular weight of 425.63 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(5-fluoro-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(5-fluoro-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID169312159
Molecular FormulaC28H40FNO
Molecular Weight425.63 g/mol
Exact Mass425.31
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(5-fluoro-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CCc1ccc(F)cn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H40FNO/c1-18(4-7-21-8-6-20(29)17-30-21)24-10-11-25-23-9-5-19-16-22(31)12-14-27(19,2)26(23)13-15-28(24,25)3/h5-6,8,17-18,22-26,31H,4,7,9-16H2,1-3H3/t18-,22+,23+,24-,25+,26+,27+,28-/m1/s1
InChIKeyMSMPTGZZFFZENL-UJSHJDKLSA-N
XLogP6.73
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.63
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(5-fluoro-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(5-fluoro-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(5-fluoro-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 169312159) is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(5-fluoro-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(5-fluoro-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(5-fluoro-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](CCc1ccc(F)cn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(5-fluoro-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is MSMPTGZZFFZENL-UJSHJDKLSA-N. The full InChI is InChI=1S/C28H40FNO/c1-18(4-7-21-8-6-20(29)17-30-21)24-10-11-25-23-9-5-19-16-22(31)12-14-27(19,2)26(23)13-15-28(24,25)3/h5-6,8,17-18,22-26,31H,4,7,9-16H2,1-3H3/t18-,22+,23+,24-,25+,26+,27+,28-/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(5-fluoro-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(5-fluoro-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 425.63 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(5-fluoro-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 169312159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).