[(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

C93H138O9 — CID 157423945

About [(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

[(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 (PubChem CID 157423945) has the molecular formula C93H138O9 and a molecular weight of 1400.12 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 157423945
• Molecular Formula: C93H138O9
• Molecular Weight: 1400.12 g/mol
• Exact Mass: 1399.03
• IUPAC Name: [(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
• SMILES: C.C.C.C=CC.CC(OC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@@H](OC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](OC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/3C29H40O3.C3H6.3CH4/c3*1-19(32-26(30)20-8-6-5-7-9-20)23-12-13-24-22-11-10-21-18-27(2,31)16-17-28(21,3)25(22)14-15-29(23,24)4;1-3-2;;;/h3*5-10,19,22-25,31H,11-18H2,1-4H3;3H,1H2,2H3;3*1H4/t19?,22-,23+,24-,25-,27-,28-,29+;19-,22+,23-,24+,25+,27+,28+,29-;19-,22-,23+,24-,25-,27-,28-,29+;;;;/m010..../s1
• InChIKey: BPSWMBSUMVCOGO-VTZAKVOPSA-N
• XLogP: 22.79
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1400.12
LogP ≤ 5	22.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C.C.C.C=CC.CC(OC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@@H](OC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](OC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(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?

The InChIKey is BPSWMBSUMVCOGO-VTZAKVOPSA-N. The full InChI is InChI=1S/3C29H40O3.C3H6.3CH4/c3*1-19(32-26(30)20-8-6-5-7-9-20)23-12-13-24-22-11-10-21-18-27(2,31)16-17-28(21,3)25(22)14-15-29(23,24)4;1-3-2;;;/h3*5-10,19,22-25,31H,11-18H2,1-4H3;3H,1H2,2H3;3*1H4/t19?,22-,23+,24-,25-,27-,28-,29+;19-,22+,23-,24+,25+,27+,28+,29-;19-,22-,23+,24-,25-,27-,28-,29+;;;;/m010..../s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1400.12 g/mol, XLogP of 22.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 157423945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).