(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid;(7R,13S,17S)-17-ethynyl-17-(2-hydroxyethyl)-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

C92H120O13 — CID 165045900

About (7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid;(7R,13S,17S)-17-ethynyl-17-(2-hydroxyethyl)-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid;(7R,13S,17S)-17-ethynyl-17-(2-hydroxyethyl)-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 165045900) has the molecular formula C92H120O13 and a molecular weight of 1433.96 g/mol. Its IUPAC name is (7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid;(7R,13S,17S)-17-ethynyl-17-(2-hydroxyethyl)-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid;(7R,13S,17S)-17-ethynyl-17-(2-hydroxyethyl)-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 165045900
• Molecular Formula: C92H120O13
• Molecular Weight: 1433.96 g/mol
• Exact Mass: 1432.87
• IUPAC Name: (7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid;(7R,13S,17S)-17-ethynyl-17-(2-hydroxyethyl)-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C#C[C@@]1(C(=O)O)CCC2C3C(C)CC4=CC(=O)CCC4C3CC[C@@]21C.C#C[C@@]1(C(OC=O)C(=O)O)CCC2C3C(C)CC4=CC(=O)CCC4C3CC[C@@]21C.C#C[C@@]1(CC(=O)O)CCC2C3C(C)CC4=CC(=O)CCC4C3CC[C@@]21C.C#C[C@@]1(CCO)CCC2C3C(C)CC4=CC(=O)CCC4C3CC[C@@]21C
• InChI: InChI=1S/C24H30O5.C23H30O3.C23H32O2.C22H28O3/c1-4-24(21(22(27)28)29-13-25)10-8-19-20-14(2)11-15-12-16(26)5-6-17(15)18(20)7-9-23(19,24)3;1-4-23(13-20(25)26)10-8-19-21-14(2)11-15-12-16(24)5-6-17(15)18(21)7-9-22(19,23)3;1-4-23(11-12-24)10-8-20-21-15(2)13-16-14-17(25)5-6-18(16)19(21)7-9-22(20,23)3;1-4-22(20(24)25)10-8-18-19-13(2)11-14-12-15(23)5-6-16(14)17(19)7-9-21(18,22)3/h1,12-14,17-21H,5-11H2,2-3H3,(H,27,28);1,12,14,17-19,21H,5-11,13H2,2-3H3,(H,25,26);1,14-15,18-21,24H,5-13H2,2-3H3;1,12-13,16-19H,5-11H2,2-3H3,(H,24,25)/t14?,17?,18?,19?,20?,21?,23-,24-;14?,17?,18?,19?,21?,22-,23-;15?,18?,19?,20?,21?,22-,23-;13?,16?,17?,18?,19?,21-,22-/m0000/s1
• InChIKey: OWSMYCGPGUZDQN-ODOASAIKSA-N
• XLogP: 16.54
• TPSA: 226.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1433.96
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid;(7R,13S,17S)-17-ethynyl-17-(2-hydroxyethyl)-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid;(7R,13S,17S)-17-ethynyl-17-(2-hydroxyethyl)-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 165045900) is (7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid;(7R,13S,17S)-17-ethynyl-17-(2-hydroxyethyl)-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid;(7R,13S,17S)-17-ethynyl-17-(2-hydroxyethyl)-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid;(7R,13S,17S)-17-ethynyl-17-(2-hydroxyethyl)-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is C#C[C@@]1(C(=O)O)CCC2C3C(C)CC4=CC(=O)CCC4C3CC[C@@]21C.C#C[C@@]1(C(OC=O)C(=O)O)CCC2C3C(C)CC4=CC(=O)CCC4C3CC[C@@]21C.C#C[C@@]1(CC(=O)O)CCC2C3C(C)CC4=CC(=O)CCC4C3CC[C@@]21C.C#C[C@@]1(CCO)CCC2C3C(C)CC4=CC(=O)CCC4C3CC[C@@]21C.

What is the InChIKey of (7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid;(7R,13S,17S)-17-ethynyl-17-(2-hydroxyethyl)-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is OWSMYCGPGUZDQN-ODOASAIKSA-N. The full InChI is InChI=1S/C24H30O5.C23H30O3.C23H32O2.C22H28O3/c1-4-24(21(22(27)28)29-13-25)10-8-19-20-14(2)11-15-12-16(26)5-6-17(15)18(20)7-9-23(19,24)3;1-4-23(13-20(25)26)10-8-19-21-14(2)11-15-12-16(24)5-6-17(15)18(21)7-9-22(19,23)3;1-4-23(11-12-24)10-8-20-21-15(2)13-16-14-17(25)5-6-18(16)19(21)7-9-22(20,23)3;1-4-22(20(24)25)10-8-18-19-13(2)11-14-12-15(23)5-6-16(14)17(19)7-9-21(18,22)3/h1,12-14,17-21H,5-11H2,2-3H3,(H,27,28);1,12,14,17-19,21H,5-11,13H2,2-3H3,(H,25,26);1,14-15,18-21,24H,5-13H2,2-3H3;1,12-13,16-19H,5-11H2,2-3H3,(H,24,25)/t14?,17?,18?,19?,20?,21?,23-,24-;14?,17?,18?,19?,21?,22-,23-;15?,18?,19?,20?,21?,22-,23-;13?,16?,17?,18?,19?,21-,22-/m0000/s1.

What are the key properties of (7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid;(7R,13S,17S)-17-ethynyl-17-(2-hydroxyethyl)-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?

(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid;(7R,13S,17S)-17-ethynyl-17-(2-hydroxyethyl)-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 1433.96 g/mol, XLogP of 16.54, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid;(7R,13S,17S)-17-ethynyl-17-(2-hydroxyethyl)-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 165045900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).