(5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C39H53N3O4 — CID 172984383

IUPAC(5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC=C1C=C(CCCC(=O)CO/N=C2/CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c2ccc(N3CCN(C)CC3)cc2O1
InChIInChI=1S/C39H53N3O4/c1-26-22-27(32-11-9-29(24-36(32)46-26)42-20-18-41(4)19-21-42)6-5-7-31(44)25-45-40-37-13-12-34-33-10-8-28-23-30(43)14-16-38(28,2)35(33)15-17-39(34,37)3/h9,11,22,24,28,33-35H,1,5-8,10,12-21,23,25H2,2-4H3/b40-37-/t28-,33-,34-,35-,38-,39-/m0/s1
InChIKeyMBUNETJHGOLCOK-CWYCUIGQSA-N
MW627.87 g/mol
LogP7.45
Rot. Bonds8

About (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 172984383) has the molecular formula C39H53N3O4 and a molecular weight of 627.87 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID172984383
Molecular FormulaC39H53N3O4
Molecular Weight627.87 g/mol
Exact Mass627.40
IUPAC Name(5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC=C1C=C(CCCC(=O)CO/N=C2/CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c2ccc(N3CCN(C)CC3)cc2O1
InChIInChI=1S/C39H53N3O4/c1-26-22-27(32-11-9-29(24-36(32)46-26)42-20-18-41(4)19-21-42)6-5-7-31(44)25-45-40-37-13-12-34-33-10-8-28-23-30(43)14-16-38(28,2)35(33)15-17-39(34,37)3/h9,11,22,24,28,33-35H,1,5-8,10,12-21,23,25H2,2-4H3/b40-37-/t28-,33-,34-,35-,38-,39-/m0/s1
InChIKeyMBUNETJHGOLCOK-CWYCUIGQSA-N
XLogP7.45
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.87
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one 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

(5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 172984355
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 172947651
2-[(E)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetic acid
CID 177124202
2-[(Z)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide
CID 155268063
(5S,8R,9S,10S,13S,14S)-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154341751
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(4aS,4bS,6aS,7S,8R,10aS,10bR,12aS)-7-hydroxy-4a,6a,8-trimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one
CID 162902365
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
2-[(Z)-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide
CID 155268082
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride
CID 54603452

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 172984383) is (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C=C1C=C(CCCC(=O)CO/N=C2/CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c2ccc(N3CCN(C)CC3)cc2O1.
What is the InChIKey of (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is MBUNETJHGOLCOK-CWYCUIGQSA-N. The full InChI is InChI=1S/C39H53N3O4/c1-26-22-27(32-11-9-29(24-36(32)46-26)42-20-18-41(4)19-21-42)6-5-7-31(44)25-45-40-37-13-12-34-33-10-8-28-23-30(43)14-16-38(28,2)35(33)15-17-39(34,37)3/h9,11,22,24,28,33-35H,1,5-8,10,12-21,23,25H2,2-4H3/b40-37-/t28-,33-,34-,35-,38-,39-/m0/s1.
What are the key properties of (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 627.87 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 172984383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).