(5S,8R,9S,10S,13S,14S,17S)-2-acetyl-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C22H34O3 — CID 70563054

About (5S,8R,9S,10S,13S,14S,17S)-2-acetyl-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(5S,8R,9S,10S,13S,14S,17S)-2-acetyl-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70563054) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14S,17S)-2-acetyl-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (5S,8R,9S,10S,13S,14S,17S)-2-acetyl-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 70563054
• Molecular Formula: C22H34O3
• Molecular Weight: 346.51 g/mol
• Exact Mass: 346.25
• IUPAC Name: (5S,8R,9S,10S,13S,14S,17S)-2-acetyl-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
• SMILES: CO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(C(C)=O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C22H34O3/c1-13(23)16-12-22(3)14(11-19(16)24)5-6-15-17-7-8-20(25-4)21(17,2)10-9-18(15)22/h14-18,20H,5-12H2,1-4H3/t14-,15-,16?,17-,18-,20-,21-,22-/m0/s1
• InChIKey: YFRLFKMGWXSPMF-JZJZNLBBSA-N
• XLogP: 4.43
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.51
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14S,17S)-2-acetyl-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (5S,8R,9S,10S,13S,14S,17S)-2-acetyl-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 70563054) is (5S,8R,9S,10S,13S,14S,17S)-2-acetyl-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (5S,8R,9S,10S,13S,14S,17S)-2-acetyl-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (5S,8R,9S,10S,13S,14S,17S)-2-acetyl-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(C(C)=O)C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (5S,8R,9S,10S,13S,14S,17S)-2-acetyl-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is YFRLFKMGWXSPMF-JZJZNLBBSA-N. The full InChI is InChI=1S/C22H34O3/c1-13(23)16-12-22(3)14(11-19(16)24)5-6-15-17-7-8-20(25-4)21(17,2)10-9-18(15)22/h14-18,20H,5-12H2,1-4H3/t14-,15-,16?,17-,18-,20-,21-,22-/m0/s1.

What are the key properties of (5S,8R,9S,10S,13S,14S,17S)-2-acetyl-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

(5S,8R,9S,10S,13S,14S,17S)-2-acetyl-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 346.51 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8R,9S,10S,13S,14S,17S)-2-acetyl-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70563054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).