(4S)-4-[[(4R)-4-[(3R,10S,13R,17R)-3-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]-5-oxo-5-(1,2,5-trihydroxypyrrol-3-yl)oxypentanoic acid

C33H50N2O9 — CID 54558347

IUPAC(4S)-4-[[(4R)-4-[(3R,10S,13R,17R)-3-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]-5-oxo-5-(1,2,5-trihydroxypyrrol-3-yl)oxypentanoic acid
SMILESC[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)Oc1cc(O)n(O)c1O)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H50N2O9/c1-18(4-10-27(37)34-25(9-11-29(39)40)31(42)44-26-17-28(38)35(43)30(26)41)22-7-8-23-21-6-5-19-16-20(36)12-14-32(19,2)24(21)13-15-33(22,23)3/h17-25,36,38,41,43H,4-16H2,1-3H3,(H,34,37)(H,39,40)/t18-,19?,20-,21?,22-,23?,24?,25+,32+,33-/m1/s1
InChIKeyZOTUBBWFTPYWSS-SOBLZQPJSA-N
MW618.77 g/mol
LogP4.83
Rot. Bonds10

About (4S)-4-[[(4R)-4-[(3R,10S,13R,17R)-3-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]-5-oxo-5-(1,2,5-trihydroxypyrrol-3-yl)oxypentanoic acid

(4S)-4-[[(4R)-4-[(3R,10S,13R,17R)-3-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]-5-oxo-5-(1,2,5-trihydroxypyrrol-3-yl)oxypentanoic acid (PubChem CID 54558347) has the molecular formula C33H50N2O9 and a molecular weight of 618.77 g/mol. Its IUPAC name is (4S)-4-[[(4R)-4-[(3R,10S,13R,17R)-3-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]-5-oxo-5-(1,2,5-trihydroxypyrrol-3-yl)oxypentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(4R)-4-[(3R,10S,13R,17R)-3-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]-5-oxo-5-(1,2,5-trihydroxypyrrol-3-yl)oxypentanoic acid
PubChem CID54558347
Molecular FormulaC33H50N2O9
Molecular Weight618.77 g/mol
Exact Mass618.35
IUPAC Name(4S)-4-[[(4R)-4-[(3R,10S,13R,17R)-3-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]-5-oxo-5-(1,2,5-trihydroxypyrrol-3-yl)oxypentanoic acid
SMILESC[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)Oc1cc(O)n(O)c1O)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H50N2O9/c1-18(4-10-27(37)34-25(9-11-29(39)40)31(42)44-26-17-28(38)35(43)30(26)41)22-7-8-23-21-6-5-19-16-20(36)12-14-32(19,2)24(21)13-15-33(22,23)3/h17-25,36,38,41,43H,4-16H2,1-3H3,(H,34,37)(H,39,40)/t18-,19?,20-,21?,22-,23?,24?,25+,32+,33-/m1/s1
InChIKeyZOTUBBWFTPYWSS-SOBLZQPJSA-N
XLogP4.83
TPSA178.55 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 54.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(4R)-4-[(3R,10S,13R,17R)-3-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]-5-oxo-5-(1,2,5-trihydroxypyrrol-3-yl)oxypentanoic acid with MolForge

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Related Compounds

(4S)-5-(2,5-dihydroxypyrrol-1-yl)oxy-4-[[(4R)-4-[(3R,10S,13R,17R)-3-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]-5-oxopentanoic acid
CID 53926568
5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanedioate
CID 90967426

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(4R)-4-[(3R,10S,13R,17R)-3-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]-5-oxo-5-(1,2,5-trihydroxypyrrol-3-yl)oxypentanoic acid?
The IUPAC name of (4S)-4-[[(4R)-4-[(3R,10S,13R,17R)-3-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]-5-oxo-5-(1,2,5-trihydroxypyrrol-3-yl)oxypentanoic acid (CID 54558347) is (4S)-4-[[(4R)-4-[(3R,10S,13R,17R)-3-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]-5-oxo-5-(1,2,5-trihydroxypyrrol-3-yl)oxypentanoic acid.
What is the SMILES notation for (4S)-4-[[(4R)-4-[(3R,10S,13R,17R)-3-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]-5-oxo-5-(1,2,5-trihydroxypyrrol-3-yl)oxypentanoic acid?
The canonical SMILES for (4S)-4-[[(4R)-4-[(3R,10S,13R,17R)-3-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]-5-oxo-5-(1,2,5-trihydroxypyrrol-3-yl)oxypentanoic acid is C[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)Oc1cc(O)n(O)c1O)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (4S)-4-[[(4R)-4-[(3R,10S,13R,17R)-3-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]-5-oxo-5-(1,2,5-trihydroxypyrrol-3-yl)oxypentanoic acid?
The InChIKey is ZOTUBBWFTPYWSS-SOBLZQPJSA-N. The full InChI is InChI=1S/C33H50N2O9/c1-18(4-10-27(37)34-25(9-11-29(39)40)31(42)44-26-17-28(38)35(43)30(26)41)22-7-8-23-21-6-5-19-16-20(36)12-14-32(19,2)24(21)13-15-33(22,23)3/h17-25,36,38,41,43H,4-16H2,1-3H3,(H,34,37)(H,39,40)/t18-,19?,20-,21?,22-,23?,24?,25+,32+,33-/m1/s1.
What are the key properties of (4S)-4-[[(4R)-4-[(3R,10S,13R,17R)-3-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]-5-oxo-5-(1,2,5-trihydroxypyrrol-3-yl)oxypentanoic acid?
(4S)-4-[[(4R)-4-[(3R,10S,13R,17R)-3-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]-5-oxo-5-(1,2,5-trihydroxypyrrol-3-yl)oxypentanoic acid has a molecular weight of 618.77 g/mol, XLogP of 4.83, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(4R)-4-[(3R,10S,13R,17R)-3-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]-5-oxo-5-(1,2,5-trihydroxypyrrol-3-yl)oxypentanoic acid is sourced from PubChem (CID 54558347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).