(4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-1-(2,5-dihydroxypyrrol-1-yl)-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]pentanoic acid

C28H43NO6 — CID 90753276

IUPAC(4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-1-(2,5-dihydroxypyrrol-1-yl)-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]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC(n5c(O)ccc5O)[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C28H43NO6/c1-15(4-11-26(34)35)19-7-8-20-18-6-5-16-12-17(30)13-22(29-24(32)9-10-25(29)33)27(16,2)21(18)14-23(31)28(19,20)3/h9-10,15-23,30-33H,4-8,11-14H2,1-3H3,(H,34,35)/t15-,16-,17+,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1
InChIKeyKRAXEXQGECYTLL-JXHGNTRHSA-N
MW489.65 g/mol
LogP4.54
Rot. Bonds5

About (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-1-(2,5-dihydroxypyrrol-1-yl)-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]pentanoic acid

(4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-1-(2,5-dihydroxypyrrol-1-yl)-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]pentanoic acid (PubChem CID 90753276) has the molecular formula C28H43NO6 and a molecular weight of 489.65 g/mol. Its IUPAC name is (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-1-(2,5-dihydroxypyrrol-1-yl)-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]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-1-(2,5-dihydroxypyrrol-1-yl)-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]pentanoic acid
PubChem CID90753276
Molecular FormulaC28H43NO6
Molecular Weight489.65 g/mol
Exact Mass489.31
IUPAC Name(4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-1-(2,5-dihydroxypyrrol-1-yl)-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]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC(n5c(O)ccc5O)[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C28H43NO6/c1-15(4-11-26(34)35)19-7-8-20-18-6-5-16-12-17(30)13-22(29-24(32)9-10-25(29)33)27(16,2)21(18)14-23(31)28(19,20)3/h9-10,15-23,30-33H,4-8,11-14H2,1-3H3,(H,34,35)/t15-,16-,17+,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1
InChIKeyKRAXEXQGECYTLL-JXHGNTRHSA-N
XLogP4.54
TPSA123.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-1-(2,5-dihydroxypyrrol-1-yl)-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]pentanoic acid with MolForge

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Related Compounds

(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
(10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 53639121
(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
(9-Hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 54105805
(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
(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
(2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 90744467

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-1-(2,5-dihydroxypyrrol-1-yl)-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]pentanoic acid?
The IUPAC name of (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-1-(2,5-dihydroxypyrrol-1-yl)-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]pentanoic acid (CID 90753276) is (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-1-(2,5-dihydroxypyrrol-1-yl)-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]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-1-(2,5-dihydroxypyrrol-1-yl)-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]pentanoic acid?
The canonical SMILES for (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-1-(2,5-dihydroxypyrrol-1-yl)-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]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC(n5c(O)ccc5O)[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-1-(2,5-dihydroxypyrrol-1-yl)-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]pentanoic acid?
The InChIKey is KRAXEXQGECYTLL-JXHGNTRHSA-N. The full InChI is InChI=1S/C28H43NO6/c1-15(4-11-26(34)35)19-7-8-20-18-6-5-16-12-17(30)13-22(29-24(32)9-10-25(29)33)27(16,2)21(18)14-23(31)28(19,20)3/h9-10,15-23,30-33H,4-8,11-14H2,1-3H3,(H,34,35)/t15-,16-,17+,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1.
What are the key properties of (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-1-(2,5-dihydroxypyrrol-1-yl)-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]pentanoic acid?
(4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-1-(2,5-dihydroxypyrrol-1-yl)-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]pentanoic acid has a molecular weight of 489.65 g/mol, XLogP of 4.54, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-1-(2,5-dihydroxypyrrol-1-yl)-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]pentanoic acid is sourced from PubChem (CID 90753276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).