[(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

C54H68O5 — CID 161300483

IUPAC[(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)C3=CC[C@]12C.C[C@]12CC[C@@H](OC(=O)c3ccccc3)C[C@H]1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C28H36O2.C26H32O3/c1-4-20-11-13-24-23-12-10-21-18-22(30-26(29)19-8-6-5-7-9-19)14-16-28(21,3)25(23)15-17-27(20,24)2;1-25-14-12-19(29-24(28)17-6-4-3-5-7-17)16-18(25)8-9-20-21-10-11-23(27)26(21,2)15-13-22(20)25/h4-9,15,21-24H,10-14,16-18H2,1-3H3;3-7,13,18-21H,8-12,14-16H2,1-2H3/b20-4-;/t21-,22-,23+,24+,27-,28+;18-,19-,20+,21+,25+,26+/m11/s1
InChIKeyVHNSOFKBCREIAI-YPXYYVNYSA-N
MW797.13 g/mol
LogP12.86
Rot. Bonds4

About [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 161300483) has the molecular formula C54H68O5 and a molecular weight of 797.13 g/mol. Its IUPAC name is [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID161300483
Molecular FormulaC54H68O5
Molecular Weight797.13 g/mol
Exact Mass796.51
IUPAC Name[(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)C3=CC[C@]12C.C[C@]12CC[C@@H](OC(=O)c3ccccc3)C[C@H]1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C28H36O2.C26H32O3/c1-4-20-11-13-24-23-12-10-21-18-22(30-26(29)19-8-6-5-7-9-19)14-16-28(21,3)25(23)15-17-27(20,24)2;1-25-14-12-19(29-24(28)17-6-4-3-5-7-17)16-18(25)8-9-20-21-10-11-23(27)26(21,2)15-13-22(20)25/h4-9,15,21-24H,10-14,16-18H2,1-3H3;3-7,13,18-21H,8-12,14-16H2,1-2H3/b20-4-;/t21-,22-,23+,24+,27-,28+;18-,19-,20+,21+,25+,26+/m11/s1
InChIKeyVHNSOFKBCREIAI-YPXYYVNYSA-N
XLogP12.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.13
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Related Compounds

[(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 161147242
[(3R,5S,8R,10S,13R,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate
CID 163071573
[(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,10S,13S)-17-ethylidene-10,13-dimethyl-3-phosphoroso-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 123878032
[(3S,10R,13S)-6,7-dihydroxy-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 10202727
(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5R,8S,10S,13S,14S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 159593866
(8S,10S,13S,14S)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;[(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;(8'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one;(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione;(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(5R,8S,10S,13S,14S)-5,10,13-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
CID 161183653
[(3R,5S,8S,10S,13S,14R,16R,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate
CID 124894731
[(3R,5S,8R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125028275
[(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
(8S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 66657091
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 161300483) is [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate is C/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)C3=CC[C@]12C.C[C@]12CC[C@@H](OC(=O)c3ccccc3)C[C@H]1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is VHNSOFKBCREIAI-YPXYYVNYSA-N. The full InChI is InChI=1S/C28H36O2.C26H32O3/c1-4-20-11-13-24-23-12-10-21-18-22(30-26(29)19-8-6-5-7-9-19)14-16-28(21,3)25(23)15-17-27(20,24)2;1-25-14-12-19(29-24(28)17-6-4-3-5-7-17)16-18(25)8-9-20-21-10-11-23(27)26(21,2)15-13-22(20)25/h4-9,15,21-24H,10-14,16-18H2,1-3H3;3-7,13,18-21H,8-12,14-16H2,1-2H3/b20-4-;/t21-,22-,23+,24+,27-,28+;18-,19-,20+,21+,25+,26+/m11/s1.
What are the key properties of [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 797.13 g/mol, XLogP of 12.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 161300483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).