2-[4-(3,7-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)pentanoylamino]-5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid

C38H56N2O8 — CID 56665024

IUPAC2-[4-(3,7-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)pentanoylamino]-5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid
SMILESCCOC(=O)c1ccc(NC(=O)CCC(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CCC23C)C(=O)O)cc1
InChIInChI=1S/C38H56N2O8/c1-5-48-36(47)23-7-9-25(10-8-23)39-32(43)15-13-30(35(45)46)40-33(44)14-6-22(2)27-11-12-28-34-29(17-19-38(27,28)4)37(3)18-16-26(41)20-24(37)21-31(34)42/h7-10,22,24,26-31,34,41-42H,5-6,11-21H2,1-4H3,(H,39,43)(H,40,44)(H,45,46)
InChIKeyGXHGBCQYCGPGDC-UHFFFAOYSA-N
MW668.87 g/mol
LogP5.56
Rot. Bonds12

About 2-[4-(3,7-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)pentanoylamino]-5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid

2-[4-(3,7-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)pentanoylamino]-5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid (PubChem CID 56665024) has the molecular formula C38H56N2O8 and a molecular weight of 668.87 g/mol. Its IUPAC name is 2-[4-(3,7-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)pentanoylamino]-5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[4-(3,7-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)pentanoylamino]-5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid
PubChem CID56665024
Molecular FormulaC38H56N2O8
Molecular Weight668.87 g/mol
Exact Mass668.40
IUPAC Name2-[4-(3,7-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)pentanoylamino]-5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid
SMILESCCOC(=O)c1ccc(NC(=O)CCC(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CCC23C)C(=O)O)cc1
InChIInChI=1S/C38H56N2O8/c1-5-48-36(47)23-7-9-25(10-8-23)39-32(43)15-13-30(35(45)46)40-33(44)14-6-22(2)27-11-12-28-34-29(17-19-38(27,28)4)37(3)18-16-26(41)20-24(37)21-31(34)42/h7-10,22,24,26-31,34,41-42H,5-6,11-21H2,1-4H3,(H,39,43)(H,40,44)(H,45,46)
InChIKeyGXHGBCQYCGPGDC-UHFFFAOYSA-N
XLogP5.56
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.87
LogP ≤ 55.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[4-(3,7-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)pentanoylamino]-5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,7-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)pentanoylamino]-5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid?
The IUPAC name of 2-[4-(3,7-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)pentanoylamino]-5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid (CID 56665024) is 2-[4-(3,7-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)pentanoylamino]-5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 2-[4-(3,7-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)pentanoylamino]-5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid?
The canonical SMILES for 2-[4-(3,7-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)pentanoylamino]-5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid is CCOC(=O)c1ccc(NC(=O)CCC(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CCC23C)C(=O)O)cc1.
What is the InChIKey of 2-[4-(3,7-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)pentanoylamino]-5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid?
The InChIKey is GXHGBCQYCGPGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2O8/c1-5-48-36(47)23-7-9-25(10-8-23)39-32(43)15-13-30(35(45)46)40-33(44)14-6-22(2)27-11-12-28-34-29(17-19-38(27,28)4)37(3)18-16-26(41)20-24(37)21-31(34)42/h7-10,22,24,26-31,34,41-42H,5-6,11-21H2,1-4H3,(H,39,43)(H,40,44)(H,45,46).
What are the key properties of 2-[4-(3,7-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)pentanoylamino]-5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid?
2-[4-(3,7-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)pentanoylamino]-5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid has a molecular weight of 668.87 g/mol, XLogP of 5.56, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,7-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)pentanoylamino]-5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 56665024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).