(2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoic acid

C41H55N3O6 — CID 25233939

IUPAC(2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoic acid
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)NCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O)cc3)C[C@@]21C
InChIInChI=1S/C41H55N3O6/c1-6-20-41(50)21-19-34-32-17-13-28-24-30(45)16-18-31(28)37(32)33(25-40(34,41)4)27-11-14-29(15-12-27)44(5)39(49)42-22-9-7-8-10-36(46)43-35(38(47)48)23-26(2)3/h11-12,14-15,24,26,32-35,50H,7-10,13,16-19,21-23,25H2,1-5H3,(H,42,49)(H,43,46)(H,47,48)/t32-,33+,34-,35-,40-,41-/m0/s1
InChIKeyDYWZJBIJXQNKMB-KHKJJKDASA-N
MW685.91 g/mol
LogP6.66
Rot. Bonds12

About (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoic acid

(2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoic acid (PubChem CID 25233939) has the molecular formula C41H55N3O6 and a molecular weight of 685.91 g/mol. Its IUPAC name is (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoic acid
PubChem CID25233939
Molecular FormulaC41H55N3O6
Molecular Weight685.91 g/mol
Exact Mass685.41
IUPAC Name(2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoic acid
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)NCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O)cc3)C[C@@]21C
InChIInChI=1S/C41H55N3O6/c1-6-20-41(50)21-19-34-32-17-13-28-24-30(45)16-18-31(28)37(32)33(25-40(34,41)4)27-11-14-29(15-12-27)44(5)39(49)42-22-9-7-8-10-36(46)43-35(38(47)48)23-26(2)3/h11-12,14-15,24,26,32-35,50H,7-10,13,16-19,21-23,25H2,1-5H3,(H,42,49)(H,43,46)(H,47,48)/t32-,33+,34-,35-,40-,41-/m0/s1
InChIKeyDYWZJBIJXQNKMB-KHKJJKDASA-N
XLogP6.66
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.91
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoic acid (CID 25233939) is (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoic acid is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)NCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O)cc3)C[C@@]21C.
What is the InChIKey of (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoic acid?
The InChIKey is DYWZJBIJXQNKMB-KHKJJKDASA-N. The full InChI is InChI=1S/C41H55N3O6/c1-6-20-41(50)21-19-34-32-17-13-28-24-30(45)16-18-31(28)37(32)33(25-40(34,41)4)27-11-14-29(15-12-27)44(5)39(49)42-22-9-7-8-10-36(46)43-35(38(47)48)23-26(2)3/h11-12,14-15,24,26,32-35,50H,7-10,13,16-19,21-23,25H2,1-5H3,(H,42,49)(H,43,46)(H,47,48)/t32-,33+,34-,35-,40-,41-/m0/s1.
What are the key properties of (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoic acid?
(2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoic acid has a molecular weight of 685.91 g/mol, XLogP of 6.66, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methylcarbamoyl]amino]hexanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 25233939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).