(8S,11R,13S,14S,17R)-11-cyclopentyl-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C26H38O3 — CID 70357576

About (8S,11R,13S,14S,17R)-11-cyclopentyl-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17R)-11-cyclopentyl-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70357576) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (8S,11R,13S,14S,17R)-11-cyclopentyl-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,17R)-11-cyclopentyl-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 70357576
• Molecular Formula: C26H38O3
• Molecular Weight: 398.59 g/mol
• Exact Mass: 398.28
• IUPAC Name: (8S,11R,13S,14S,17R)-11-cyclopentyl-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12C[C@H](C3CCCC3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CCCO
• InChI: InChI=1S/C26H38O3/c1-25-16-22(17-5-2-3-6-17)24-20-10-8-19(28)15-18(20)7-9-21(24)23(25)11-13-26(25,29)12-4-14-27/h15,17,21-23,27,29H,2-14,16H2,1H3/t21-,22+,23-,25-,26-/m0/s1
• InChIKey: ZVQGWAKIMDPBAR-RXDLHWJPSA-N
• XLogP: 5.11
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17R)-11-cyclopentyl-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,11R,13S,14S,17R)-11-cyclopentyl-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 70357576) is (8S,11R,13S,14S,17R)-11-cyclopentyl-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,11R,13S,14S,17R)-11-cyclopentyl-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,11R,13S,14S,17R)-11-cyclopentyl-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](C3CCCC3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CCCO.

What is the InChIKey of (8S,11R,13S,14S,17R)-11-cyclopentyl-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is ZVQGWAKIMDPBAR-RXDLHWJPSA-N. The full InChI is InChI=1S/C26H38O3/c1-25-16-22(17-5-2-3-6-17)24-20-10-8-19(28)15-18(20)7-9-21(24)23(25)11-13-26(25,29)12-4-14-27/h15,17,21-23,27,29H,2-14,16H2,1H3/t21-,22+,23-,25-,26-/m0/s1.

What are the key properties of (8S,11R,13S,14S,17R)-11-cyclopentyl-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,11R,13S,14S,17R)-11-cyclopentyl-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 398.59 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17R)-11-cyclopentyl-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70357576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).