(8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

C22H29FO — CID 70478112

IUPAC(8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3/C(=C/F)C[C@@]21C
InChIInChI=1S/C22H29FO/c1-3-11-22(24)12-10-19-18-9-8-15-6-4-5-7-17(15)20(18)16(14-23)13-21(19,22)2/h6,14,17-20,24H,4-5,7-10,12-13H2,1-2H3/b16-14+/t17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyKGKOHHMCQDHUBA-BYBFHVTISA-N
MW328.47 g/mol
LogP5.17
Rot. Bonds

About (8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

(8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 70478112) has the molecular formula C22H29FO and a molecular weight of 328.47 g/mol. Its IUPAC name is (8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID70478112
Molecular FormulaC22H29FO
Molecular Weight328.47 g/mol
Exact Mass328.22
IUPAC Name(8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3/C(=C/F)C[C@@]21C
InChIInChI=1S/C22H29FO/c1-3-11-22(24)12-10-19-18-9-8-15-6-4-5-7-17(15)20(18)16(14-23)13-21(19,22)2/h6,14,17-20,24H,4-5,7-10,12-13H2,1-2H3/b16-14+/t17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyKGKOHHMCQDHUBA-BYBFHVTISA-N
XLogP5.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 70478112) is (8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3/C(=C/F)C[C@@]21C.
What is the InChIKey of (8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is KGKOHHMCQDHUBA-BYBFHVTISA-N. The full InChI is InChI=1S/C22H29FO/c1-3-11-22(24)12-10-19-18-9-8-15-6-4-5-7-17(15)20(18)16(14-23)13-21(19,22)2/h6,14,17-20,24H,4-5,7-10,12-13H2,1-2H3/b16-14+/t17-,18-,19-,20+,21-,22-/m0/s1.
What are the key properties of (8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
(8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 328.47 g/mol, XLogP of 5.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 70478112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).