acetic acid;(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C43H55ClO7 — CID 69329713

About acetic acid;(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

acetic acid;(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 69329713) has the molecular formula C43H55ClO7 and a molecular weight of 719.36 g/mol. Its IUPAC name is acetic acid;(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: acetic acid;(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 69329713
• Molecular Formula: C43H55ClO7
• Molecular Weight: 719.36 g/mol
• Exact Mass: 718.36
• IUPAC Name: acetic acid;(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C.CC(=O)O.CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
• InChI: InChI=1S/C21H26O2.C20H25ClO3.C2H4O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2;1-11(22)20(24)8-6-17-15-10-18(21)16-9-12(23)3-4-13(16)14(15)5-7-19(17,20)2;1-2(3)4/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3;9-10,13-15,17,24H,3-8H2,1-2H3;1H3,(H,3,4)/t18-,19+,20+,21+;13-,14-,15-,17+,19+,20+;/m11./s1
• InChIKey: NZCGYYDDJOXOEN-PRDVVDEKSA-N
• XLogP: 8.16
• TPSA: 128.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.36
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of acetic acid;(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 69329713) is acetic acid;(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for acetic acid;(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for acetic acid;(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C.CC(=O)O.CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C.

What is the InChIKey of acetic acid;(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is NZCGYYDDJOXOEN-PRDVVDEKSA-N. The full InChI is InChI=1S/C21H26O2.C20H25ClO3.C2H4O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2;1-11(22)20(24)8-6-17-15-10-18(21)16-9-12(23)3-4-13(16)14(15)5-7-19(17,20)2;1-2(3)4/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3;9-10,13-15,17,24H,3-8H2,1-2H3;1H3,(H,3,4)/t18-,19+,20+,21+;13-,14-,15-,17+,19+,20+;/m11./s1.

What are the key properties of acetic acid;(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

acetic acid;(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 719.36 g/mol, XLogP of 8.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 69329713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).