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]hexanoic acid

C35H44N2O5 — CID 25233937

IUPAC6-[[[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]hexanoic 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)O)cc3)C[C@@]21C
InChIInChI=1S/C35H44N2O5/c1-4-18-35(42)19-17-30-28-15-11-24-21-26(38)14-16-27(24)32(28)29(22-34(30,35)2)23-9-12-25(13-10-23)37(3)33(41)36-20-7-5-6-8-31(39)40/h9-10,12-13,21,28-30,42H,5-8,11,14-17,19-20,22H2,1-3H3,(H,36,41)(H,39,40)/t28-,29+,30-,34-,35-/m0/s1
InChIKeyCAGNWRAPFLBXLB-CTBBFHLNSA-N
MW572.75 g/mol
LogP6.13
Rot. Bonds8

About 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]hexanoic acid

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]hexanoic acid (PubChem CID 25233937) has the molecular formula C35H44N2O5 and a molecular weight of 572.75 g/mol. Its IUPAC name is 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]hexanoic acid.

Molecular Properties

Compound Name6-[[[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]hexanoic acid
PubChem CID25233937
Molecular FormulaC35H44N2O5
Molecular Weight572.75 g/mol
Exact Mass572.33
IUPAC Name6-[[[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]hexanoic 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)O)cc3)C[C@@]21C
InChIInChI=1S/C35H44N2O5/c1-4-18-35(42)19-17-30-28-15-11-24-21-26(38)14-16-27(24)32(28)29(22-34(30,35)2)23-9-12-25(13-10-23)37(3)33(41)36-20-7-5-6-8-31(39)40/h9-10,12-13,21,28-30,42H,5-8,11,14-17,19-20,22H2,1-3H3,(H,36,41)(H,39,40)/t28-,29+,30-,34-,35-/m0/s1
InChIKeyCAGNWRAPFLBXLB-CTBBFHLNSA-N
XLogP6.13
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]hexanoic acid?
The IUPAC name of 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]hexanoic acid (CID 25233937) is 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]hexanoic acid.
What is the SMILES notation for 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]hexanoic acid?
The canonical SMILES for 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]hexanoic 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)O)cc3)C[C@@]21C.
What is the InChIKey of 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]hexanoic acid?
The InChIKey is CAGNWRAPFLBXLB-CTBBFHLNSA-N. The full InChI is InChI=1S/C35H44N2O5/c1-4-18-35(42)19-17-30-28-15-11-24-21-26(38)14-16-27(24)32(28)29(22-34(30,35)2)23-9-12-25(13-10-23)37(3)33(41)36-20-7-5-6-8-31(39)40/h9-10,12-13,21,28-30,42H,5-8,11,14-17,19-20,22H2,1-3H3,(H,36,41)(H,39,40)/t28-,29+,30-,34-,35-/m0/s1.
What are the key properties of 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]hexanoic acid?
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]hexanoic acid has a molecular weight of 572.75 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]hexanoic acid is sourced from PubChem (CID 25233937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).