(6R,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-(2,2,2-trihydroxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C22H32O5 — CID 175156142

About (6R,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-(2,2,2-trihydroxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(6R,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-(2,2,2-trihydroxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 175156142) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (6R,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-(2,2,2-trihydroxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (6R,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-(2,2,2-trihydroxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 175156142
• Molecular Formula: C22H32O5
• Molecular Weight: 376.49 g/mol
• Exact Mass: 376.22
• IUPAC Name: (6R,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-(2,2,2-trihydroxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C(O)(O)O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
• InChI: InChI=1S/C22H32O5/c1-12-10-14-15-4-5-17(19(24)22(25,26)27)20(15,2)9-7-16(14)21(3)8-6-13(23)11-18(12)21/h11-12,14-17,25-27H,4-10H2,1-3H3/t12-,14+,15+,16+,17-,20+,21-/m1/s1
• InChIKey: KRIKYJKIZSNIOY-LZXHEABVSA-N
• XLogP: 2.58
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.49
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-(2,2,2-trihydroxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (6R,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-(2,2,2-trihydroxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 175156142) is (6R,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-(2,2,2-trihydroxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (6R,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-(2,2,2-trihydroxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (6R,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-(2,2,2-trihydroxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C(O)(O)O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12.

What is the InChIKey of (6R,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-(2,2,2-trihydroxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is KRIKYJKIZSNIOY-LZXHEABVSA-N. The full InChI is InChI=1S/C22H32O5/c1-12-10-14-15-4-5-17(19(24)22(25,26)27)20(15,2)9-7-16(14)21(3)8-6-13(23)11-18(12)21/h11-12,14-17,25-27H,4-10H2,1-3H3/t12-,14+,15+,16+,17-,20+,21-/m1/s1.

What are the key properties of (6R,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-(2,2,2-trihydroxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

(6R,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-(2,2,2-trihydroxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 376.49 g/mol, XLogP of 2.58, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-(2,2,2-trihydroxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 175156142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).