(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

C28H43NO6 — CID 54010649

IUPAC(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
SMILESC[C@H](CCC(=O)On1c(O)ccc1O)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C28H43NO6/c1-16(4-9-25(34)35-29-23(32)7-8-24(29)33)19-5-6-20-26-21(11-13-28(19,20)3)27(2)12-10-18(30)14-17(27)15-22(26)31/h7-8,16-22,26,30-33H,4-6,9-15H2,1-3H3/t16-,17?,18-,19-,20?,21?,22?,26?,27+,28-/m1/s1
InChIKeyKSCLFPQKUPXIDU-QSSNQNEOSA-N
MW489.65 g/mol
LogP4.26
Rot. Bonds5

About (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

(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 (PubChem CID 54010649) has the molecular formula C28H43NO6 and a molecular weight of 489.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54010649
Molecular FormulaC28H43NO6
Molecular Weight489.65 g/mol
Exact Mass489.31
IUPAC Name(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
SMILESC[C@H](CCC(=O)On1c(O)ccc1O)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C28H43NO6/c1-16(4-9-25(34)35-29-23(32)7-8-24(29)33)19-5-6-20-26-21(11-13-28(19,20)3)27(2)12-10-18(30)14-17(27)15-22(26)31/h7-8,16-22,26,30-33H,4-6,9-15H2,1-3H3/t16-,17?,18-,19-,20?,21?,22?,26?,27+,28-/m1/s1
InChIKeyKSCLFPQKUPXIDU-QSSNQNEOSA-N
XLogP4.26
TPSA112.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 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
(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,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
(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
methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-7,12-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 54307812
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCC(=O)On1c(O)ccc1O)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is KSCLFPQKUPXIDU-QSSNQNEOSA-N. The full InChI is InChI=1S/C28H43NO6/c1-16(4-9-25(34)35-29-23(32)7-8-24(29)33)19-5-6-20-26-21(11-13-28(19,20)3)27(2)12-10-18(30)14-17(27)15-22(26)31/h7-8,16-22,26,30-33H,4-6,9-15H2,1-3H3/t16-,17?,18-,19-,20?,21?,22?,26?,27+,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.65 g/mol, XLogP of 4.26, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54010649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).