2-fluoro-17-(4-hydroxybut-1-ynyl)-3-(2-methoxyethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C25H33FO4 — CID 22983939

IUPAC2-fluoro-17-(4-hydroxybut-1-ynyl)-3-(2-methoxyethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESCOCCOc1cc2c(cc1F)C1CCC3(C)C(CCC3(O)C#CCCO)C1CC2
InChIInChI=1S/C25H33FO4/c1-24-10-7-18-19(21(24)8-11-25(24,28)9-3-4-12-27)6-5-17-15-23(30-14-13-29-2)22(26)16-20(17)18/h15-16,18-19,21,27-28H,4-8,10-14H2,1-2H3
InChIKeyHAOZTIGFZCOELS-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.82
Rot. Bonds5

About 2-fluoro-17-(4-hydroxybut-1-ynyl)-3-(2-methoxyethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

2-fluoro-17-(4-hydroxybut-1-ynyl)-3-(2-methoxyethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 22983939) has the molecular formula C25H33FO4 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-fluoro-17-(4-hydroxybut-1-ynyl)-3-(2-methoxyethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name2-fluoro-17-(4-hydroxybut-1-ynyl)-3-(2-methoxyethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
PubChem CID22983939
Molecular FormulaC25H33FO4
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name2-fluoro-17-(4-hydroxybut-1-ynyl)-3-(2-methoxyethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESCOCCOc1cc2c(cc1F)C1CCC3(C)C(CCC3(O)C#CCCO)C1CC2
InChIInChI=1S/C25H33FO4/c1-24-10-7-18-19(21(24)8-11-25(24,28)9-3-4-12-27)6-5-17-15-23(30-14-13-29-2)22(26)16-20(17)18/h15-16,18-19,21,27-28H,4-8,10-14H2,1-2H3
InChIKeyHAOZTIGFZCOELS-UHFFFAOYSA-N
XLogP3.82
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-17-(4-hydroxybut-1-ynyl)-3-(2-methoxyethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8R,9S,13S,14S,17S)-17-(5-hydroxypent-1-ynyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 59185238
(13S,17S)-3-fluoro-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 59048343
(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate
CID 91348249
methyl 3-[(8R,9S,13S,14S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate
CID 100993843
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-2-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10135750
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
(8S,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 15558445
(8R,9R,13S,14R,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6093253
(8R,9S,13R,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6994197
13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 87074422
2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile
CID 163011107

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-17-(4-hydroxybut-1-ynyl)-3-(2-methoxyethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of 2-fluoro-17-(4-hydroxybut-1-ynyl)-3-(2-methoxyethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 22983939) is 2-fluoro-17-(4-hydroxybut-1-ynyl)-3-(2-methoxyethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for 2-fluoro-17-(4-hydroxybut-1-ynyl)-3-(2-methoxyethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for 2-fluoro-17-(4-hydroxybut-1-ynyl)-3-(2-methoxyethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is COCCOc1cc2c(cc1F)C1CCC3(C)C(CCC3(O)C#CCCO)C1CC2.
What is the InChIKey of 2-fluoro-17-(4-hydroxybut-1-ynyl)-3-(2-methoxyethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is HAOZTIGFZCOELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FO4/c1-24-10-7-18-19(21(24)8-11-25(24,28)9-3-4-12-27)6-5-17-15-23(30-14-13-29-2)22(26)16-20(17)18/h15-16,18-19,21,27-28H,4-8,10-14H2,1-2H3.
What are the key properties of 2-fluoro-17-(4-hydroxybut-1-ynyl)-3-(2-methoxyethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
2-fluoro-17-(4-hydroxybut-1-ynyl)-3-(2-methoxyethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 416.53 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-17-(4-hydroxybut-1-ynyl)-3-(2-methoxyethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 22983939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).