[(3R,5S,8S,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate;[(3R,5S,8S,9S,10S,11S,13S,14S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate;[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

C69H108O11 — CID 159942833

About [(3R,5S,8S,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate;[(3R,5S,8S,9S,10S,11S,13S,14S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate;[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

[(3R,5S,8S,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate;[(3R,5S,8S,9S,10S,11S,13S,14S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate;[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 159942833) has the molecular formula C69H108O11 and a molecular weight of 1113.61 g/mol. Its IUPAC name is [(3R,5S,8S,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate;[(3R,5S,8S,9S,10S,11S,13S,14S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate;[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,5S,8S,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate;[(3R,5S,8S,9S,10S,11S,13S,14S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate;[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
• PubChem CID: 159942833
• Molecular Formula: C69H108O11
• Molecular Weight: 1113.61 g/mol
• Exact Mass: 1112.79
• IUPAC Name: [(3R,5S,8S,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate;[(3R,5S,8S,9S,10S,11S,13S,14S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate;[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
• SMILES: C#C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C.C=C(CO)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@]12C.CO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C
• InChI: InChI=1S/C24H38O4.C23H34O3.C22H36O4/c1-14(13-25)19-7-8-20-18-6-5-16-11-17(27)9-10-23(16,3)22(18)21(28-15(2)26)12-24(19,20)4;1-4-16-6-8-20-19-7-5-17-13-18(25)9-12-23(17,14-26-15(2)24)21(19)10-11-22(16,20)3;1-14(23)26-13-22-11-8-16(24)12-15(22)4-5-17-18-6-7-20(25-3)21(18,2)10-9-19(17)22/h16-22,25,27H,1,5-13H2,2-4H3;1,16-21,25H,5-14H2,2-3H3;15-20,24H,4-13H2,1-3H3/t16-,17+,18-,19?,20-,21-,22+,23-,24+;16-,17-,18+,19-,20-,21-,22+,23+;15-,16+,17-,18-,19-,20-,21-,22+/m000/s1
• InChIKey: OBCHOXXUXFAIDW-VWXXYHSBSA-N
• XLogP: 12.23
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.61
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate;[(3R,5S,8S,9S,10S,11S,13S,14S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate;[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?

The IUPAC name of [(3R,5S,8S,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate;[(3R,5S,8S,9S,10S,11S,13S,14S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate;[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (CID 159942833) is [(3R,5S,8S,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate;[(3R,5S,8S,9S,10S,11S,13S,14S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate;[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.

What is the SMILES notation for [(3R,5S,8S,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate;[(3R,5S,8S,9S,10S,11S,13S,14S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate;[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?

The canonical SMILES for [(3R,5S,8S,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate;[(3R,5S,8S,9S,10S,11S,13S,14S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate;[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is C#C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C.C=C(CO)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@]12C.CO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C.

What is the InChIKey of [(3R,5S,8S,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate;[(3R,5S,8S,9S,10S,11S,13S,14S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate;[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?

The InChIKey is OBCHOXXUXFAIDW-VWXXYHSBSA-N. The full InChI is InChI=1S/C24H38O4.C23H34O3.C22H36O4/c1-14(13-25)19-7-8-20-18-6-5-16-11-17(27)9-10-23(16,3)22(18)21(28-15(2)26)12-24(19,20)4;1-4-16-6-8-20-19-7-5-17-13-18(25)9-12-23(17,14-26-15(2)24)21(19)10-11-22(16,20)3;1-14(23)26-13-22-11-8-16(24)12-15(22)4-5-17-18-6-7-20(25-3)21(18,2)10-9-19(17)22/h16-22,25,27H,1,5-13H2,2-4H3;1,16-21,25H,5-14H2,2-3H3;15-20,24H,4-13H2,1-3H3/t16-,17+,18-,19?,20-,21-,22+,23-,24+;16-,17-,18+,19-,20-,21-,22+,23+;15-,16+,17-,18-,19-,20-,21-,22+/m000/s1.

What are the key properties of [(3R,5S,8S,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate;[(3R,5S,8S,9S,10S,11S,13S,14S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate;[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?

[(3R,5S,8S,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate;[(3R,5S,8S,9S,10S,11S,13S,14S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate;[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 1113.61 g/mol, XLogP of 12.23, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,8S,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate;[(3R,5S,8S,9S,10S,11S,13S,14S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate;[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 159942833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).