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

C30H41N3O2 — CID 14307887

IUPAC(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C30H41N3O2/c1-29-12-10-22(34)19-21(29)6-7-23-24-8-9-26(30(24,2)13-11-25(23)29)27(35)20-32-15-17-33(18-16-32)28-5-3-4-14-31-28/h3-5,14,19,23-26H,6-13,15-18,20H2,1-2H3/t23-,24-,25-,26+,29-,30-/m0/s1
InChIKeyAZGKHEZZVSLAMT-XLQNIAEWSA-N
MW475.68 g/mol
LogP4.92
Rot. Bonds4

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

(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 14307887) has the molecular formula C30H41N3O2 and a molecular weight of 475.68 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID14307887
Molecular FormulaC30H41N3O2
Molecular Weight475.68 g/mol
Exact Mass475.32
IUPAC Name(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C30H41N3O2/c1-29-12-10-22(34)19-21(29)6-7-23-24-8-9-26(30(24,2)13-11-25(23)29)27(35)20-32-15-17-33(18-16-32)28-5-3-4-14-31-28/h3-5,14,19,23-26H,6-13,15-18,20H2,1-2H3/t23-,24-,25-,26+,29-,30-/m0/s1
InChIKeyAZGKHEZZVSLAMT-XLQNIAEWSA-N
XLogP4.92
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.68
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 14307887) is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CN1CCN(c2ccccn2)CC1.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is AZGKHEZZVSLAMT-XLQNIAEWSA-N. The full InChI is InChI=1S/C30H41N3O2/c1-29-12-10-22(34)19-21(29)6-7-23-24-8-9-26(30(24,2)13-11-25(23)29)27(35)20-32-15-17-33(18-16-32)28-5-3-4-14-31-28/h3-5,14,19,23-26H,6-13,15-18,20H2,1-2H3/t23-,24-,25-,26+,29-,30-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 475.68 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 14307887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).