(2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one

C23H29FO2 — CID 11530519

IUPAC(2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
SMILESC=CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(CC)C(=O)[C@H](F)CC[C@@H]12
InChIInChI=1S/C23H29FO2/c1-3-5-15-12-18-14(13-21(15)25)6-7-17-16(18)10-11-23(4-2)19(17)8-9-20(24)22(23)26/h3,12-13,16-17,19-20,25H,1,4-11H2,2H3/t16-,17+,19-,20+,23-/m0/s1
InChIKeyAYYKLZKEDRPONB-OVAYMDPCSA-N
MW356.48 g/mol
LogP5.27
Rot. Bonds3

About (2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one

(2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one (PubChem CID 11530519) has the molecular formula C23H29FO2 and a molecular weight of 356.48 g/mol. Its IUPAC name is (2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one.

Molecular Properties

Compound Name(2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
PubChem CID11530519
Molecular FormulaC23H29FO2
Molecular Weight356.48 g/mol
Exact Mass356.22
IUPAC Name(2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
SMILESC=CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(CC)C(=O)[C@H](F)CC[C@@H]12
InChIInChI=1S/C23H29FO2/c1-3-5-15-12-18-14(13-21(15)25)6-7-17-16(18)10-11-23(4-2)19(17)8-9-20(24)22(23)26/h3,12-13,16-17,19-20,25H,1,4-11H2,2H3/t16-,17+,19-,20+,23-/m0/s1
InChIKeyAYYKLZKEDRPONB-OVAYMDPCSA-N
XLogP5.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one with MolForge

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Related Compounds

(8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11580851
(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
CID 11609517
(2R,4aS,4bR,10bS,12aS)-9-bromo-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
CID 11646611
(13R,17R)-17-(2,2-difluoroethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 58972069
(8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 70549753
2-ethoxy-13,17-dimethyl-3-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 143022967
(8S,9S,13S,14S)-2-ethyl-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 69274004
(8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 46197020
(13S,17S)-2-(2-hydroxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10425914
(13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 91275841
(13S,17E)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 58636481
(8R,9S,13S,14S,16R)-2-chloro-16-fluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11716781

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The IUPAC name of (2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one (CID 11530519) is (2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one.
What is the SMILES notation for (2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The canonical SMILES for (2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one is C=CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(CC)C(=O)[C@H](F)CC[C@@H]12.
What is the InChIKey of (2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The InChIKey is AYYKLZKEDRPONB-OVAYMDPCSA-N. The full InChI is InChI=1S/C23H29FO2/c1-3-5-15-12-18-14(13-21(15)25)6-7-17-16(18)10-11-23(4-2)19(17)8-9-20(24)22(23)26/h3,12-13,16-17,19-20,25H,1,4-11H2,2H3/t16-,17+,19-,20+,23-/m0/s1.
What are the key properties of (2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
(2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one has a molecular weight of 356.48 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one is sourced from PubChem (CID 11530519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).