[(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate

C27H36O3 — CID 124898730

IUPAC[(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@@H]1C[C@@]2(C)[C@H](CC[C@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H36O3/c1-17-16-27(3)19(15-23(17)30-25(29)18-7-5-4-6-8-18)9-10-20-21-11-12-24(28)26(21,2)14-13-22(20)27/h4-8,17,19-23H,9-16H2,1-3H3/t17-,19-,20-,21+,22+,23-,26+,27+/m1/s1
InChIKeyFODHMRRHZAVFBM-IELPHHCCSA-N
MW408.58 g/mol
LogP6.07
Rot. Bonds2

About [(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 124898730) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is [(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID124898730
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name[(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@@H]1C[C@@]2(C)[C@H](CC[C@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H36O3/c1-17-16-27(3)19(15-23(17)30-25(29)18-7-5-4-6-8-18)9-10-20-21-11-12-24(28)26(21,2)14-13-22(20)27/h4-8,17,19-23H,9-16H2,1-3H3/t17-,19-,20-,21+,22+,23-,26+,27+/m1/s1
InChIKeyFODHMRRHZAVFBM-IELPHHCCSA-N
XLogP6.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Related Compounds

[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 54003331
[(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate
CID 40872367
2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid
CID 4121542
[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(benzenesulfonyl)acetate
CID 167363213
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) furan-2-carboxylate
CID 3295158
[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate
CID 99572556
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one
CID 151936429
(3S,5S,10S,13S)-10,13-dimethyl-3-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2754169
(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 122644558
(2S,3R,5S,8R,9S,10S,13S,14S)-2-ethenyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 67649435
[(3S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 122380168

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 124898730) is [(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate is C[C@@H]1C[C@@]2(C)[C@H](CC[C@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is FODHMRRHZAVFBM-IELPHHCCSA-N. The full InChI is InChI=1S/C27H36O3/c1-17-16-27(3)19(15-23(17)30-25(29)18-7-5-4-6-8-18)9-10-20-21-11-12-24(28)26(21,2)14-13-22(20)27/h4-8,17,19-23H,9-16H2,1-3H3/t17-,19-,20-,21+,22+,23-,26+,27+/m1/s1.
What are the key properties of [(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 408.58 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 124898730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).