methyl (4R)-4-[(5R,7R,10S,13R,17R)-7-acetamido-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

C32H57N3O3 — CID 138655519

IUPACmethyl (4R)-4-[(5R,7R,10S,13R,17R)-7-acetamido-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
SMILESCOC(=O)CC[C@@H](C)[C@H]1CCC2C3C(NC(C)=O)C[C@H]4CC(NCCNC(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C32H57N3O3/c1-20(2)33-16-17-34-24-12-14-31(5)23(18-24)19-28(35-22(4)36)30-26-10-9-25(21(3)8-11-29(37)38-7)32(26,6)15-13-27(30)31/h20-21,23-28,30,33-34H,8-19H2,1-7H3,(H,35,36)/t21-,23-,24?,25-,26?,27?,28?,30?,31+,32-/m1/s1
InChIKeyLRBSNFHBBBHEKV-LZEDUFNVSA-N
MW531.83 g/mol
LogP5.31
Rot. Bonds10

About methyl (4R)-4-[(5R,7R,10S,13R,17R)-7-acetamido-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

methyl (4R)-4-[(5R,7R,10S,13R,17R)-7-acetamido-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 (PubChem CID 138655519) has the molecular formula C32H57N3O3 and a molecular weight of 531.83 g/mol. Its IUPAC name is methyl (4R)-4-[(5R,7R,10S,13R,17R)-7-acetamido-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.

Molecular Properties

Compound Namemethyl (4R)-4-[(5R,7R,10S,13R,17R)-7-acetamido-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
PubChem CID138655519
Molecular FormulaC32H57N3O3
Molecular Weight531.83 g/mol
Exact Mass531.44
IUPAC Namemethyl (4R)-4-[(5R,7R,10S,13R,17R)-7-acetamido-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
SMILESCOC(=O)CC[C@@H](C)[C@H]1CCC2C3C(NC(C)=O)C[C@H]4CC(NCCNC(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C32H57N3O3/c1-20(2)33-16-17-34-24-12-14-31(5)23(18-24)19-28(35-22(4)36)30-26-10-9-25(21(3)8-11-29(37)38-7)32(26,6)15-13-27(30)31/h20-21,23-28,30,33-34H,8-19H2,1-7H3,(H,35,36)/t21-,23-,24?,25-,26?,27?,28?,30?,31+,32-/m1/s1
InChIKeyLRBSNFHBBBHEKV-LZEDUFNVSA-N
XLogP5.31
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.83
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(5R,7R,10S,13R,17R)-7-acetamido-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 with MolForge

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Related Compounds

methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-7-acetamido-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 71761303
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 (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 4-[7-(hydroxymethylamino)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 163720854
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
methyl (4R)-4-[(3R,7R,10S,13R,17R)-7-hydroxy-3-[[5-[[(3S,7S,10S,13R,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoyl]amino]-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 130433307
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 (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
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-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 21140625
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-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 162901995
methyl (4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-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 7173505
methyl (4R)-4-[(3R,5R,10S,13R,17R)-3-[4-(benzylamino)butylamino]-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 161422343

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(5R,7R,10S,13R,17R)-7-acetamido-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?
The IUPAC name of methyl (4R)-4-[(5R,7R,10S,13R,17R)-7-acetamido-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 138655519) is methyl (4R)-4-[(5R,7R,10S,13R,17R)-7-acetamido-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.
What is the SMILES notation for methyl (4R)-4-[(5R,7R,10S,13R,17R)-7-acetamido-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?
The canonical SMILES for methyl (4R)-4-[(5R,7R,10S,13R,17R)-7-acetamido-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 is COC(=O)CC[C@@H](C)[C@H]1CCC2C3C(NC(C)=O)C[C@H]4CC(NCCNC(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of methyl (4R)-4-[(5R,7R,10S,13R,17R)-7-acetamido-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?
The InChIKey is LRBSNFHBBBHEKV-LZEDUFNVSA-N. The full InChI is InChI=1S/C32H57N3O3/c1-20(2)33-16-17-34-24-12-14-31(5)23(18-24)19-28(35-22(4)36)30-26-10-9-25(21(3)8-11-29(37)38-7)32(26,6)15-13-27(30)31/h20-21,23-28,30,33-34H,8-19H2,1-7H3,(H,35,36)/t21-,23-,24?,25-,26?,27?,28?,30?,31+,32-/m1/s1.
What are the key properties of methyl (4R)-4-[(5R,7R,10S,13R,17R)-7-acetamido-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?
methyl (4R)-4-[(5R,7R,10S,13R,17R)-7-acetamido-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 has a molecular weight of 531.83 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(5R,7R,10S,13R,17R)-7-acetamido-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 is sourced from PubChem (CID 138655519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).