(2,5-dihydroxypyrrol-1-yl) (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]pentanoate

C28H43NO5 — CID 54235459

IUPAC(2,5-dihydroxypyrrol-1-yl) (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]pentanoate
SMILESC[C@H](CCC(=O)On1c(O)ccc1O)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C28H43NO5/c1-17(4-11-26(33)34-29-24(31)9-10-25(29)32)21-7-8-22-20-6-5-18-16-19(30)12-14-27(18,2)23(20)13-15-28(21,22)3/h9-10,17-23,30-32H,4-8,11-16H2,1-3H3/t17-,18?,19-,20?,21-,22?,23?,27+,28-/m1/s1
InChIKeyQMGIYAQEHQNEQW-HAOYYYGOSA-N
MW473.65 g/mol
LogP5.29
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) (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]pentanoate

(2,5-dihydroxypyrrol-1-yl) (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]pentanoate (PubChem CID 54235459) has the molecular formula C28H43NO5 and a molecular weight of 473.65 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (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]pentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (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]pentanoate
PubChem CID54235459
Molecular FormulaC28H43NO5
Molecular Weight473.65 g/mol
Exact Mass473.31
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (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]pentanoate
SMILESC[C@H](CCC(=O)On1c(O)ccc1O)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C28H43NO5/c1-17(4-11-26(33)34-29-24(31)9-10-25(29)32)21-7-8-22-20-6-5-18-16-19(30)12-14-27(18,2)23(20)13-15-28(21,22)3/h9-10,17-23,30-32H,4-8,11-16H2,1-3H3/t17-,18?,19-,20?,21-,22?,23?,27+,28-/m1/s1
InChIKeyQMGIYAQEHQNEQW-HAOYYYGOSA-N
XLogP5.29
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2,5-dihydroxypyrrol-1-yl) (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]pentanoate with MolForge

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 91543319
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanedioate
CID 90737302
(2,5-dihydroxypyrrol-1-yl) (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoate
CID 91480344
(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
(2,5-dihydroxypyrrol-1-yl) (4R)-4-[(3R,7R,10S,13R,17R)-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]pentanoate
CID 54010649
(2,5-dihydroxypyrrol-1-yl) (4R)-4-[(3R,8R,9S,10S,13R,14S,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]pentanoate
CID 54235460
(2,5-dihydroxypyrrol-1-yl) (4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-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 54448672
(2,5-dihydroxypyrrol-1-yl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 54448673
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] butanedioate
CID 57112337
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] butanedioate
CID 70552881
(2,5-dihydroxypyrrol-1-yl) 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)pentanoate
CID 76092259
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(3R,5S,8S,9R,10R,14R,16S,17R)-16-acetyloxy-3-hydroxy-4,10,14-trimethyl-2,3,4,5,6,7,8,9,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoate
CID 90733580

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (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]pentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (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]pentanoate (CID 54235459) is (2,5-dihydroxypyrrol-1-yl) (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]pentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (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]pentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (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]pentanoate is C[C@H](CCC(=O)On1c(O)ccc1O)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (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]pentanoate?
The InChIKey is QMGIYAQEHQNEQW-HAOYYYGOSA-N. The full InChI is InChI=1S/C28H43NO5/c1-17(4-11-26(33)34-29-24(31)9-10-25(29)32)21-7-8-22-20-6-5-18-16-19(30)12-14-27(18,2)23(20)13-15-28(21,22)3/h9-10,17-23,30-32H,4-8,11-16H2,1-3H3/t17-,18?,19-,20?,21-,22?,23?,27+,28-/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (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]pentanoate?
(2,5-dihydroxypyrrol-1-yl) (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]pentanoate has a molecular weight of 473.65 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (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]pentanoate is sourced from PubChem (CID 54235459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).