(7S,8R,9R,10R,13S,14R)-7-fluoro-3-phenylmethoxy-7,8,9,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

C24H25FO2 — CID 69465751

IUPAC(7S,8R,9R,10R,13S,14R)-7-fluoro-3-phenylmethoxy-7,8,9,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESO=C1CC[C@H]2[C@H]3[C@H](CC[C@H]12)[C@H]1C=CC(OCc2ccccc2)=CC1=C[C@H]3F
InChIInChI=1S/C24H25FO2/c25-22-13-16-12-17(27-14-15-4-2-1-3-5-15)6-7-18(16)20-9-8-19-21(24(20)22)10-11-23(19)26/h1-7,12-13,18-22,24H,8-11,14H2/t18-,19-,20+,21+,22+,24+/m0/s1
InChIKeyASJGMJRBSBUTDL-ACWSOFASSA-N
MW364.46 g/mol
LogP5.17
Rot. Bonds3

About (7S,8R,9R,10R,13S,14R)-7-fluoro-3-phenylmethoxy-7,8,9,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

(7S,8R,9R,10R,13S,14R)-7-fluoro-3-phenylmethoxy-7,8,9,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 69465751) has the molecular formula C24H25FO2 and a molecular weight of 364.46 g/mol. Its IUPAC name is (7S,8R,9R,10R,13S,14R)-7-fluoro-3-phenylmethoxy-7,8,9,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(7S,8R,9R,10R,13S,14R)-7-fluoro-3-phenylmethoxy-7,8,9,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID69465751
Molecular FormulaC24H25FO2
Molecular Weight364.46 g/mol
Exact Mass364.18
IUPAC Name(7S,8R,9R,10R,13S,14R)-7-fluoro-3-phenylmethoxy-7,8,9,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESO=C1CC[C@H]2[C@H]3[C@H](CC[C@H]12)[C@H]1C=CC(OCc2ccccc2)=CC1=C[C@H]3F
InChIInChI=1S/C24H25FO2/c25-22-13-16-12-17(27-14-15-4-2-1-3-5-15)6-7-18(16)20-9-8-19-21(24(20)22)10-11-23(19)26/h1-7,12-13,18-22,24H,8-11,14H2/t18-,19-,20+,21+,22+,24+/m0/s1
InChIKeyASJGMJRBSBUTDL-ACWSOFASSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7S,8R,9R,10R,13S,14R)-7-fluoro-3-phenylmethoxy-7,8,9,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8R,9R,10R,13S,14R)-7-fluoro-3-phenylmethoxy-7,8,9,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (7S,8R,9R,10R,13S,14R)-7-fluoro-3-phenylmethoxy-7,8,9,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 69465751) is (7S,8R,9R,10R,13S,14R)-7-fluoro-3-phenylmethoxy-7,8,9,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (7S,8R,9R,10R,13S,14R)-7-fluoro-3-phenylmethoxy-7,8,9,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (7S,8R,9R,10R,13S,14R)-7-fluoro-3-phenylmethoxy-7,8,9,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is O=C1CC[C@H]2[C@H]3[C@H](CC[C@H]12)[C@H]1C=CC(OCc2ccccc2)=CC1=C[C@H]3F.
What is the InChIKey of (7S,8R,9R,10R,13S,14R)-7-fluoro-3-phenylmethoxy-7,8,9,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is ASJGMJRBSBUTDL-ACWSOFASSA-N. The full InChI is InChI=1S/C24H25FO2/c25-22-13-16-12-17(27-14-15-4-2-1-3-5-15)6-7-18(16)20-9-8-19-21(24(20)22)10-11-23(19)26/h1-7,12-13,18-22,24H,8-11,14H2/t18-,19-,20+,21+,22+,24+/m0/s1.
What are the key properties of (7S,8R,9R,10R,13S,14R)-7-fluoro-3-phenylmethoxy-7,8,9,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
(7S,8R,9R,10R,13S,14R)-7-fluoro-3-phenylmethoxy-7,8,9,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 364.46 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9R,10R,13S,14R)-7-fluoro-3-phenylmethoxy-7,8,9,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 69465751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).