4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate

C29H33NO10 — CID 124901373

IUPAC4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C29H33NO10/c1-27-11-9-17(31)13-16(27)3-4-18-19-10-12-29(38,28(19,2)14-20(32)26(18)27)21(33)15-39-24(36)7-8-25(37)40-30-22(34)5-6-23(30)35/h9,11,13,18-19,26,38H,3-8,10,12,14-15H2,1-2H3/t18-,19+,26+,27+,28+,29+/m1/s1
InChIKeyPZDNWKQLZIDBGZ-OXSFATMCSA-N
MW555.58 g/mol
LogP1.70
Rot. Bonds7

About 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate

4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate (PubChem CID 124901373) has the molecular formula C29H33NO10 and a molecular weight of 555.58 g/mol. Its IUPAC name is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate.

Molecular Properties

Compound Name4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
PubChem CID124901373
Molecular FormulaC29H33NO10
Molecular Weight555.58 g/mol
Exact Mass555.21
IUPAC Name4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C29H33NO10/c1-27-11-9-17(31)13-16(27)3-4-18-19-10-12-29(38,28(19,2)14-20(32)26(18)27)21(33)15-39-24(36)7-8-25(37)40-30-22(34)5-6-23(30)35/h9,11,13,18-19,26,38H,3-8,10,12,14-15H2,1-2H3/t18-,19+,26+,27+,28+,29+/m1/s1
InChIKeyPZDNWKQLZIDBGZ-OXSFATMCSA-N
XLogP1.70
TPSA161.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate with MolForge

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Related Compounds

[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5-aminopentanoate
CID 171573312
1-O-[2-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate
CID 99569989
1-O-[2-[(8S,9R,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate
CID 124901034
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-aminohexanoate;hydrochloride
CID 171573407
[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate
CID 3542630
sodium;hydride;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 174522792
disodium;butanedioate;(8R,9R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 67336107
(17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 58480579
4-O-(11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 1-O-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate
CID 168849578
17-(2,2-dihydroxyacetyl)-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 86210504
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-aminobutanoate
CID 171573351
4-[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
CID 42616217

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?
The IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate (CID 124901373) is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate.
What is the SMILES notation for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?
The canonical SMILES for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?
The InChIKey is PZDNWKQLZIDBGZ-OXSFATMCSA-N. The full InChI is InChI=1S/C29H33NO10/c1-27-11-9-17(31)13-16(27)3-4-18-19-10-12-29(38,28(19,2)14-20(32)26(18)27)21(33)15-39-24(36)7-8-25(37)40-30-22(34)5-6-23(30)35/h9,11,13,18-19,26,38H,3-8,10,12,14-15H2,1-2H3/t18-,19+,26+,27+,28+,29+/m1/s1.
What are the key properties of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate has a molecular weight of 555.58 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate is sourced from PubChem (CID 124901373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).