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

C27H35NO7 — CID 57112337

IUPAC4-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
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(OC(=O)CCC(=O)On4c(O)ccc4O)C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C27H35NO7/c1-26-12-3-4-18(26)17-6-5-16-14-20(29)21(15-27(16,2)19(17)11-13-26)34-24(32)9-10-25(33)35-28-22(30)7-8-23(28)31/h7-8,14,17-19,21,30-31H,3-6,9-13,15H2,1-2H3/t17-,18-,19+,21?,26-,27-/m0/s1
InChIKeyWYEJTOKARNFVNC-RMAQLSQESA-N
MW485.58 g/mol
LogP4.08
Rot. Bonds5

About 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

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 (PubChem CID 57112337) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID57112337
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Name4-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
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(OC(=O)CCC(=O)On4c(O)ccc4O)C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C27H35NO7/c1-26-12-3-4-18(26)17-6-5-16-14-20(29)21(15-27(16,2)19(17)11-13-26)34-24(32)9-10-25(33)35-28-22(30)7-8-23(28)31/h7-8,14,17-19,21,30-31H,3-6,9-13,15H2,1-2H3/t17-,18-,19+,21?,26-,27-/m0/s1
InChIKeyWYEJTOKARNFVNC-RMAQLSQESA-N
XLogP4.08
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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
(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,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
(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-[(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
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
CID 90818757

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(OC(=O)CCC(=O)On4c(O)ccc4O)C[C@]3(C)[C@@H]1CC2.
What is the InChIKey of 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?
The InChIKey is WYEJTOKARNFVNC-RMAQLSQESA-N. The full InChI is InChI=1S/C27H35NO7/c1-26-12-3-4-18(26)17-6-5-16-14-20(29)21(15-27(16,2)19(17)11-13-26)34-24(32)9-10-25(33)35-28-22(30)7-8-23(28)31/h7-8,14,17-19,21,30-31H,3-6,9-13,15H2,1-2H3/t17-,18-,19+,21?,26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 485.58 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57112337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).