[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate

C27H38O3 — CID 101006998

IUPAC[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate
SMILESC[C@@H](OC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H38O3/c1-17(30-25(29)18-7-5-4-6-8-18)22-9-10-23-21-16-19-15-20(28)11-13-26(19,2)24(21)12-14-27(22,23)3/h4-8,17,19-24,28H,9-16H2,1-3H3/t17-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyUVVHRCRCTCVTIO-JGHQURMISA-N
MW410.60 g/mol
LogP5.86
Rot. Bonds3

About [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate

[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate (PubChem CID 101006998) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate
PubChem CID101006998
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate
SMILESC[C@@H](OC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H38O3/c1-17(30-25(29)18-7-5-4-6-8-18)22-9-10-23-21-16-19-15-20(28)11-13-26(19,2)24(21)12-14-27(22,23)3/h4-8,17,19-24,28H,9-16H2,1-3H3/t17-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyUVVHRCRCTCVTIO-JGHQURMISA-N
XLogP5.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate with MolForge

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Related Compounds

[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate
CID 101007001
[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl] benzoate
CID 10596088
[(3S,5S,8R,10S,12R,13S,14S,17S)-17-[(1R)-1-benzoyloxyethyl]-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 162937302
[(1R)-1-[(3S,5S,8S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 125030501
[(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 163068965
[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate
CID 166170884
[(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate
CID 157469525
[(1R)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate;[(1S)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate;1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl benzoate;methane;prop-1-ene
CID 157423945
[(2S,3S)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(2-methylcyclopropyl)butan-2-yl] benzoate
CID 134455220
(3R)-3-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145177554
(3R,5S,10S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 126739287
[(4R)-1-cyclohexyl-4-[(1S,2S,5R,6R,9S,10R,13S)-13-hydroxy-6,10-dimethyl-13-(trifluoromethyl)-5-tetracyclo[7.6.0.02,6.010,14]pentadecanyl]pentyl] benzoate
CID 134451805

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate?
The IUPAC name of [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate (CID 101006998) is [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate.
What is the SMILES notation for [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate?
The canonical SMILES for [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate is C[C@@H](OC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate?
The InChIKey is UVVHRCRCTCVTIO-JGHQURMISA-N. The full InChI is InChI=1S/C27H38O3/c1-17(30-25(29)18-7-5-4-6-8-18)22-9-10-23-21-16-19-15-20(28)11-13-26(19,2)24(21)12-14-27(22,23)3/h4-8,17,19-24,28H,9-16H2,1-3H3/t17-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1.
What are the key properties of [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate?
[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate has a molecular weight of 410.60 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate is sourced from PubChem (CID 101006998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).