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

C30H37N3O4 — CID 14307891

IUPAC(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C30H37N3O4/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/h3-5,8,10,12,17,22-23,27,37H,6-7,9,11,13-16,18-19H2,1-2H3/t22-,23-,27+,28-,29-,30-/m0/s1
InChIKeyDNIUVBOZEMZMMN-DXQCBORDSA-N
MW503.64 g/mol
LogP2.99
Rot. Bonds4

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

(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione (PubChem CID 14307891) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
PubChem CID14307891
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Name(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C30H37N3O4/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/h3-5,8,10,12,17,22-23,27,37H,6-7,9,11,13-16,18-19H2,1-2H3/t22-,23-,27+,28-,29-,30-/m0/s1
InChIKeyDNIUVBOZEMZMMN-DXQCBORDSA-N
XLogP2.99
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 14307885
(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
[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate
CID 3542630
disodium;butanedioate;(8R,9R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 67336107
17-(2,2-dihydroxyacetyl)-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 86210504
(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpiperazin-1-yl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 58362946
3-hydroxy-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate
CID 91873490
(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 67794224
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpiperazin-1-yl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 6063
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5-aminopentanoate
CID 171573312
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
CID 124901373
(8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 14307831

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione (CID 14307891) is (8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1.
What is the InChIKey of (8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is DNIUVBOZEMZMMN-DXQCBORDSA-N. The full InChI is InChI=1S/C30H37N3O4/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/h3-5,8,10,12,17,22-23,27,37H,6-7,9,11,13-16,18-19H2,1-2H3/t22-,23-,27+,28-,29-,30-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione?
(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 503.64 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 14307891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).