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

C36H68N4O3 — CID 139423862

IUPACpropan-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
SMILESCC(C)OC(=O)CC[C@@H](C)C1CCC2C3C(O)CC4C[C@@H](NCCCN(CCCN)CCCN)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C36H68N4O3/c1-25(2)43-33(42)12-9-26(3)29-10-11-30-34-31(14-16-36(29,30)5)35(4)15-13-28(23-27(35)24-32(34)41)39-19-8-22-40(20-6-17-37)21-7-18-38/h25-32,34,39,41H,6-24,37-38H2,1-5H3/t26-,27?,28+,29?,30?,31?,32?,34?,35+,36-/m1/s1
InChIKeyVFADERXJEPWKSA-WWBVOSAESA-N
MW604.97 g/mol
LogP5.33
Rot. Bonds16

About 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

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 (PubChem CID 139423862) has the molecular formula C36H68N4O3 and a molecular weight of 604.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID139423862
Molecular FormulaC36H68N4O3
Molecular Weight604.97 g/mol
Exact Mass604.53
IUPAC Namepropan-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
SMILESCC(C)OC(=O)CC[C@@H](C)C1CCC2C3C(O)CC4C[C@@H](NCCCN(CCCN)CCCN)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C36H68N4O3/c1-25(2)43-33(42)12-9-26(3)29-10-11-30-34-31(14-16-36(29,30)5)35(4)15-13-28(23-27(35)24-32(34)41)39-19-8-22-40(20-6-17-37)21-7-18-38/h25-32,34,39,41H,6-24,37-38H2,1-5H3/t26-,27?,28+,29?,30?,31?,32?,34?,35+,36-/m1/s1
InChIKeyVFADERXJEPWKSA-WWBVOSAESA-N
XLogP5.33
TPSA113.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.97
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

propan-2-yl (4R)-4-[(3S,7S,10S,13R)-3-[3-[3-(3-aminopropylamino)propylamino]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 139423889
(4R)-4-[(3S,7R,8R,10S,13R,17R)-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]-N,N-di(propan-2-yl)pentanamide
CID 134356168
methyl (4R)-4-[(3S,5S,7R,10S,13R)-3-(2-aminoethylamino)-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 58665710
methyl (4R)-4-[(3S,5S,7S,10S,13R,17R)-3-[3-(8-aminooctylamino)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 161205644
(4R)-4-[(3S,7R,10S,13R,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]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]-N,N-di(propan-2-yl)pentanamide
CID 139440767
(3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 134255518
methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-7,12-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]pentanoyl]amino]-3-methylbutanoate
CID 169258807
methyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118000017
methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]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]pentanoyl]amino]-3-methylbutanoate
CID 169258798
methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]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]pentanoyl]amino]-3-methylbutanoate
CID 169258890
(3S,5S,10S,13R,17R)-3-[4-(4-aminobutylamino)butylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 157390578
(3S,5R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 121399458

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)CC[C@@H](C)C1CCC2C3C(O)CC4C[C@@H](NCCCN(CCCN)CCCN)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is VFADERXJEPWKSA-WWBVOSAESA-N. The full InChI is InChI=1S/C36H68N4O3/c1-25(2)43-33(42)12-9-26(3)29-10-11-30-34-31(14-16-36(29,30)5)35(4)15-13-28(23-27(35)24-32(34)41)39-19-8-22-40(20-6-17-37)21-7-18-38/h25-32,34,39,41H,6-24,37-38H2,1-5H3/t26-,27?,28+,29?,30?,31?,32?,34?,35+,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 604.97 g/mol, XLogP of 5.33, 16 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,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 is sourced from PubChem (CID 139423862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).