(2,5-dioxopyrrolidin-1-yl) 2-[[(3S,13R)-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]oxy]acetate

C33H51NO5 — CID 89023615

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[[(3S,13R)-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]oxy]acetate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4C[C@@H](OCC(=O)ON5C(=O)CCC5=O)CCC4(C)C3CC[C@]12C
InChIInChI=1S/C33H51NO5/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-19-24(15-17-32(23,4)28(25)16-18-33(26,27)5)38-20-31(37)39-34-29(35)13-14-30(34)36/h9,21-22,24-28H,6-8,10-20H2,1-5H3/t22?,24-,25?,26?,27?,28?,32?,33+/m0/s1
InChIKeyBXMFAOBBVYPMFF-WMEWAYCVSA-N
MW541.77 g/mol
LogP7.02
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 2-[[(3S,13R)-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]oxy]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[[(3S,13R)-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]oxy]acetate (PubChem CID 89023615) has the molecular formula C33H51NO5 and a molecular weight of 541.77 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[(3S,13R)-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]oxy]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[[(3S,13R)-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]oxy]acetate
PubChem CID89023615
Molecular FormulaC33H51NO5
Molecular Weight541.77 g/mol
Exact Mass541.38
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[[(3S,13R)-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]oxy]acetate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4C[C@@H](OCC(=O)ON5C(=O)CCC5=O)CCC4(C)C3CC[C@]12C
InChIInChI=1S/C33H51NO5/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-19-24(15-17-32(23,4)28(25)16-18-33(26,27)5)38-20-31(37)39-34-29(35)13-14-30(34)36/h9,21-22,24-28H,6-8,10-20H2,1-5H3/t22?,24-,25?,26?,27?,28?,32?,33+/m0/s1
InChIKeyBXMFAOBBVYPMFF-WMEWAYCVSA-N
XLogP7.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.77
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 2-[[(3S,13R)-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]oxy]acetate with MolForge

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 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]oxy]acetate
CID 91020062
[(3S,8S,9R,10S,13S,14S,17S)-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] 2-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]oxy]-2-oxoethoxy]acetate
CID 124911525
[(3S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-[[(3S,8R,9R,10R,13R,14R,17S)-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]oxy]-2-oxoethoxy]acetate
CID 124911526
1-O-[(3S,8R,9R,10R,13R,14R,17S)-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] 4-O-[(3S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-[(2S)-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 124897766
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate
CID 99571212
[(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] 3-methylbutanoate
CID 25001158
[(10R,13R)-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] acetate
CID 167169582
[(3S,10R,13R)-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] hydrogen carbonate
CID 147841236
[(3R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124900534
[(3S,10R,13R)-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] acetate
CID 6427285
2-[[(3S,14S)-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]oxy]ethanol
CID 148672356
2-[[(3R,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]oxy]ethanol
CID 99574416

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[(3S,13R)-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]oxy]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[(3S,13R)-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]oxy]acetate (CID 89023615) is (2,5-dioxopyrrolidin-1-yl) 2-[[(3S,13R)-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]oxy]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[(3S,13R)-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]oxy]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[(3S,13R)-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]oxy]acetate is CC(C)CCCC(C)C1CCC2C3CC=C4C[C@@H](OCC(=O)ON5C(=O)CCC5=O)CCC4(C)C3CC[C@]12C.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[(3S,13R)-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]oxy]acetate?
The InChIKey is BXMFAOBBVYPMFF-WMEWAYCVSA-N. The full InChI is InChI=1S/C33H51NO5/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-19-24(15-17-32(23,4)28(25)16-18-33(26,27)5)38-20-31(37)39-34-29(35)13-14-30(34)36/h9,21-22,24-28H,6-8,10-20H2,1-5H3/t22?,24-,25?,26?,27?,28?,32?,33+/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[(3S,13R)-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]oxy]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[[(3S,13R)-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]oxy]acetate has a molecular weight of 541.77 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[[(3S,13R)-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]oxy]acetate is sourced from PubChem (CID 89023615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).