propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[2-[bis(2-aminoethyl)amino]ethylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C33H62N4O3 — CID 139423893

IUPACpropan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[2-[bis(2-aminoethyl)amino]ethylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC(C)OC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@@H](NCCN(CCN)CCN)CC[C@]4(C)C3C[C@H](O)[C@@]21C
InChIInChI=1S/C33H62N4O3/c1-22(2)40-31(39)11-6-23(3)27-9-10-28-26-8-7-24-20-25(36-16-19-37(17-14-34)18-15-35)12-13-32(24,4)29(26)21-30(38)33(27,28)5/h22-30,36,38H,6-21,34-35H2,1-5H3/t23-,24?,25+,26?,27-,28?,29?,30+,32+,33-/m1/s1
InChIKeyKPIJNEQMYGLYSF-XMENECMESA-N
MW562.88 g/mol
LogP4.16
Rot. Bonds13

About propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[2-[bis(2-aminoethyl)amino]ethylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[2-[bis(2-aminoethyl)amino]ethylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 139423893) has the molecular formula C33H62N4O3 and a molecular weight of 562.88 g/mol. Its IUPAC name is propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[2-[bis(2-aminoethyl)amino]ethylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namepropan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[2-[bis(2-aminoethyl)amino]ethylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID139423893
Molecular FormulaC33H62N4O3
Molecular Weight562.88 g/mol
Exact Mass562.48
IUPAC Namepropan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[2-[bis(2-aminoethyl)amino]ethylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC(C)OC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@@H](NCCN(CCN)CCN)CC[C@]4(C)C3C[C@H](O)[C@@]21C
InChIInChI=1S/C33H62N4O3/c1-22(2)40-31(39)11-6-23(3)27-9-10-28-26-8-7-24-20-25(36-16-19-37(17-14-34)18-15-35)12-13-32(24,4)29(26)21-30(38)33(27,28)5/h22-30,36,38H,6-21,34-35H2,1-5H3/t23-,24?,25+,26?,27-,28?,29?,30+,32+,33-/m1/s1
InChIKeyKPIJNEQMYGLYSF-XMENECMESA-N
XLogP4.16
TPSA113.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.88
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[2-[bis(2-aminoethyl)amino]ethylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate 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

propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[3-(3-aminopropylamino)propylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 139423972
methyl (4R)-4-[(3S,10S,12S,13R)-3-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 139423926
methyl (4S)-4-[(3R,5S,8R,9R,10S,12S,13S,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125036885
methyl (4S)-4-[(3S,5R,10S,13R)-3-(2-aminoethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58665707
(4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[(2-aminoacetyl)amino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 89494710
propan-2-yl (4R)-4-[(3S,7R,10S,13R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 139423862
ethyl 4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 3718364
methyl (4R)-4-[(3R)-3-[2-(dimethylamino)ethylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146210112
methyl (4S)-4-[(5S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 2754263
methyl (4S)-4-[(5S,8S,9S,10S,12S,13R,14R,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11888204
(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide
CID 10454037
methyl (4S)-4-[(5S,8R,9R,10S,12S,13R,14R,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 7173421

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[2-[bis(2-aminoethyl)amino]ethylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[2-[bis(2-aminoethyl)amino]ethylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 139423893) is propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[2-[bis(2-aminoethyl)amino]ethylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[2-[bis(2-aminoethyl)amino]ethylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[2-[bis(2-aminoethyl)amino]ethylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CC(C)OC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@@H](NCCN(CCN)CCN)CC[C@]4(C)C3C[C@H](O)[C@@]21C.
What is the InChIKey of propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[2-[bis(2-aminoethyl)amino]ethylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is KPIJNEQMYGLYSF-XMENECMESA-N. The full InChI is InChI=1S/C33H62N4O3/c1-22(2)40-31(39)11-6-23(3)27-9-10-28-26-8-7-24-20-25(36-16-19-37(17-14-34)18-15-35)12-13-32(24,4)29(26)21-30(38)33(27,28)5/h22-30,36,38H,6-21,34-35H2,1-5H3/t23-,24?,25+,26?,27-,28?,29?,30+,32+,33-/m1/s1.
What are the key properties of propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[2-[bis(2-aminoethyl)amino]ethylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[2-[bis(2-aminoethyl)amino]ethylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 562.88 g/mol, XLogP of 4.16, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[2-[bis(2-aminoethyl)amino]ethylamino]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 139423893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).