(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C27H38O9 — CID 67060137

About (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 67060137) has the molecular formula C27H38O9 and a molecular weight of 506.59 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 67060137
• Molecular Formula: C27H38O9
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.25
• IUPAC Name: (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@H]1O[C@@H](OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(O)C[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H38O9/c1-13-21(31)22(32)23(33)24(36-13)35-12-19(30)27(34)9-7-17-16-5-4-14-10-15(28)6-8-25(14,2)20(16)18(29)11-26(17,27)3/h6,8,10,13,16-18,20-24,29,31-34H,4-5,7,9,11-12H2,1-3H3/t13-,16+,17+,18?,20-,21-,22+,23-,24-,25+,26+,27+/m1/s1
• InChIKey: CYRRLMPPJQDSQL-NZTNSXPQSA-N
• XLogP: 0.41
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 67060137) is (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@H]1O[C@@H](OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(O)C[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?

The InChIKey is CYRRLMPPJQDSQL-NZTNSXPQSA-N. The full InChI is InChI=1S/C27H38O9/c1-13-21(31)22(32)23(33)24(36-13)35-12-19(30)27(34)9-7-17-16-5-4-14-10-15(28)6-8-25(14,2)20(16)18(29)11-26(17,27)3/h6,8,10,13,16-18,20-24,29,31-34H,4-5,7,9,11-12H2,1-3H3/t13-,16+,17+,18?,20-,21-,22+,23-,24-,25+,26+,27+/m1/s1.

What are the key properties of (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?

(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 506.59 g/mol, XLogP of 0.41, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67060137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).