(2,5-dihydroxypyrrol-1-yl) 2-[[2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetyl]amino]acetate

C27H38N2O7 — CID 123700811

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[[2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetyl]amino]acetate
SMILESCC12CCC(OCC(=O)NCC(=O)On3c(O)ccc3O)C=C1CCC1C2CCC2(C)C(O)CCC12
InChIInChI=1S/C27H38N2O7/c1-26-11-9-17(35-15-22(31)28-14-25(34)36-29-23(32)7-8-24(29)33)13-16(26)3-4-18-19-5-6-21(30)27(19,2)12-10-20(18)26/h7-8,13,17-21,30,32-33H,3-6,9-12,14-15H2,1-2H3,(H,28,31)
InChIKeyOAWKYESTEFXEQU-UHFFFAOYSA-N
MW502.61 g/mol
LogP2.68
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetyl]amino]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[[2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetyl]amino]acetate (PubChem CID 123700811) has the molecular formula C27H38N2O7 and a molecular weight of 502.61 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetyl]amino]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[[2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetyl]amino]acetate
PubChem CID123700811
Molecular FormulaC27H38N2O7
Molecular Weight502.61 g/mol
Exact Mass502.27
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[[2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetyl]amino]acetate
SMILESCC12CCC(OCC(=O)NCC(=O)On3c(O)ccc3O)C=C1CCC1C2CCC2(C)C(O)CCC12
InChIInChI=1S/C27H38N2O7/c1-26-11-9-17(35-15-22(31)28-14-25(34)36-29-23(32)7-8-24(29)33)13-16(26)3-4-18-19-5-6-21(30)27(19,2)12-10-20(18)26/h7-8,13,17-21,30,32-33H,3-6,9-12,14-15H2,1-2H3,(H,28,31)
InChIKeyOAWKYESTEFXEQU-UHFFFAOYSA-N
XLogP2.68
TPSA130.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetyl]amino]acetate with MolForge

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 2-[[(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]phenanthren-3-yl]oxycarbonylamino]acetate
CID 56630332
(2,5-dihydroxypyrrol-1-yl) 6-[[2-[[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate
CID 91245218
(2,5-dihydroxypyrrol-1-yl) 2-[2-[2-[2-[[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]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl carbonate
CID 123329311
(2,5-dihydroxypyrrol-1-yl) 2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetate
CID 123376451
(2,5-dihydroxypyrrol-1-yl) 4-[2-[2-[2-[3-[[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]oxycarbonylamino]propoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate
CID 123411507
(2,5-dihydroxypyrrol-1-yl) 5-[[(3S,8S,9S,10R,13R,14S,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]phenanthren-3-yl]oxycarbonylamino]pentanoate
CID 123495864
(2,5-dihydroxypyrrol-1-yl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5R)-5-[(1R,3aS,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 123575163
[(3S,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]phenanthren-3-yl] N-[7-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxoheptyl]carbamate
CID 123604441
(2,5-dihydroxypyrrol-1-yl) 2-[[(3R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate
CID 123633323
(2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate
CID 123772631
(2,5-dihydroxypyrrol-1-yl) 5-[[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]oxycarbonylamino]pentanoate
CID 123784670
(2,5-dihydroxypyrrol-1-yl) 6-[[(3S,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]phenanthren-3-yl]oxycarbonylamino]hexanoate
CID 123945351

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetyl]amino]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetyl]amino]acetate (CID 123700811) is (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetyl]amino]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetyl]amino]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetyl]amino]acetate is CC12CCC(OCC(=O)NCC(=O)On3c(O)ccc3O)C=C1CCC1C2CCC2(C)C(O)CCC12.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetyl]amino]acetate?
The InChIKey is OAWKYESTEFXEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O7/c1-26-11-9-17(35-15-22(31)28-14-25(34)36-29-23(32)7-8-24(29)33)13-16(26)3-4-18-19-5-6-21(30)27(19,2)12-10-20(18)26/h7-8,13,17-21,30,32-33H,3-6,9-12,14-15H2,1-2H3,(H,28,31).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetyl]amino]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[[2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetyl]amino]acetate has a molecular weight of 502.61 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetyl]amino]acetate is sourced from PubChem (CID 123700811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).