(14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C25H39NO5 — CID 138510038

About (14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 138510038) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is (14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: (14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• PubChem CID: 138510038
• Molecular Formula: C25H39NO5
• Molecular Weight: 433.59 g/mol
• Exact Mass: 433.28
• IUPAC Name: (14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES: CC12CCC(O)CC1C(=O)C=C1C2CCC2(C)C(C(O)CN3CCC(O)C3)CC[C@@]12O
• InChI: InChI=1S/C25H39NO5/c1-23-7-3-15(27)11-20(23)21(29)12-19-17(23)4-8-24(2)18(5-9-25(19,24)31)22(30)14-26-10-6-16(28)13-26/h12,15-18,20,22,27-28,30-31H,3-11,13-14H2,1-2H3/t15?,16?,17?,18?,20?,22?,23?,24?,25-/m1/s1
• InChIKey: ZLSIOOKSOBTOHS-UFIUDQIVSA-N
• XLogP: 1.65
• TPSA: 101.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.59
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The IUPAC name of (14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 138510038) is (14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

What is the SMILES notation for (14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The canonical SMILES for (14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC12CCC(O)CC1C(=O)C=C1C2CCC2(C)C(C(O)CN3CCC(O)C3)CC[C@@]12O.

What is the InChIKey of (14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The InChIKey is ZLSIOOKSOBTOHS-UFIUDQIVSA-N. The full InChI is InChI=1S/C25H39NO5/c1-23-7-3-15(27)11-20(23)21(29)12-19-17(23)4-8-24(2)18(5-9-25(19,24)31)22(30)14-26-10-6-16(28)13-26/h12,15-18,20,22,27-28,30-31H,3-11,13-14H2,1-2H3/t15?,16?,17?,18?,20?,22?,23?,24?,25-/m1/s1.

What are the key properties of (14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

(14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 433.59 g/mol, XLogP of 1.65, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 138510038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).