(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C30H41N3O4 — CID 67793498

About (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 67793498) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 67793498
• Molecular Formula: C30H41N3O4
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.31
• IUPAC Name: (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)C(=O)CN1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C30H41N3O4/c1-28-10-8-21(34)17-20(28)6-7-22-23-9-11-30(37,29(23,2)18-24(35)27(22)28)25(36)19-32-13-15-33(16-14-32)26-5-3-4-12-31-26/h3-5,12,17,22-24,27,35,37H,6-11,13-16,18-19H2,1-2H3/t22-,23-,24+,27+,28-,29-,30+/m0/s1
• InChIKey: MHUXNRAEYRHPFY-WNLPDDFDSA-N
• XLogP: 3.01
• TPSA: 93.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 67793498) is (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)C(=O)CN1CCN(c2ccccn2)CC1.

What is the InChIKey of (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is MHUXNRAEYRHPFY-WNLPDDFDSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-28-10-8-21(34)17-20(28)6-7-22-23-9-11-30(37,29(23,2)18-24(35)27(22)28)25(36)19-32-13-15-33(16-14-32)26-5-3-4-12-31-26/h3-5,12,17,22-24,27,35,37H,6-11,13-16,18-19H2,1-2H3/t22-,23-,24+,27+,28-,29-,30+/m0/s1.

What are the key properties of (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 507.68 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67793498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).