(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C23H34O4 — CID 131668045

About (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 131668045) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 131668045
• Molecular Formula: C23H34O4
• Molecular Weight: 374.52 g/mol
• Exact Mass: 374.25
• IUPAC Name: (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CC1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO1
• InChI: InChI=1S/C23H34O4/c1-20-9-6-16(24)14-15(20)4-5-17-18(20)7-10-21(2)19(17)8-11-23(21,25)22(3)26-12-13-27-22/h14,17-19,25H,4-13H2,1-3H3/t17-,18+,19+,20+,21+,23-/m1/s1
• InChIKey: YQMWPAPMNLYRJI-ZFBQMQJZSA-N
• XLogP: 4.01
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.52
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 131668045) is (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO1.

What is the InChIKey of (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is YQMWPAPMNLYRJI-ZFBQMQJZSA-N. The full InChI is InChI=1S/C23H34O4/c1-20-9-6-16(24)14-15(20)4-5-17-18(20)7-10-21(2)19(17)8-11-23(21,25)22(3)26-12-13-27-22/h14,17-19,25H,4-13H2,1-3H3/t17-,18+,19+,20+,21+,23-/m1/s1.

What are the key properties of (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 374.52 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 131668045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).