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

C29H35NO10 — CID 99569989

IUPAC1-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
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C29H35NO10/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/h9,11,13,18-20,26,32,38H,3-8,10,12,14-15H2,1-2H3/t18-,19-,20+,26+,27-,28-,29+/m0/s1
InChIKeySZMXBLNRSKSXJT-RGXGJHLCSA-N
MW557.60 g/mol
LogP1.50
Rot. Bonds7

About 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

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 (PubChem CID 99569989) has the molecular formula C29H35NO10 and a molecular weight of 557.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID99569989
Molecular FormulaC29H35NO10
Molecular Weight557.60 g/mol
Exact Mass557.23
IUPAC Name1-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
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C29H35NO10/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/h9,11,13,18-20,26,32,38H,3-8,10,12,14-15H2,1-2H3/t18-,19-,20+,26+,27-,28-,29+/m0/s1
InChIKeySZMXBLNRSKSXJT-RGXGJHLCSA-N
XLogP1.50
TPSA164.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
1-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[2-[(10R,11S,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-oxoethyl] butanedioate
CID 78318643
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
3-[2-[(8S,9S,10R,13S,14S,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]-3-oxopropane-1-sulfonic acid
CID 57001210
[2-[(8R,9S,10S,11S,13S,14R,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-oxoethyl] acetate
CID 51398077
[2-[(8S,9S,10R,13S,14S)-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] acetate
CID 51358329
[2-[(8R,9R,10S,11S,13S,14R,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] acetate
CID 11865456
[2-[(8S,9R,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] acetate
CID 129009900
[2-[(8S,9S,10R,13S,14S,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-oxoethyl] acetate;[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-oxoethyl] pentanoate
CID 67938749
[2-[(8R,9R,10R,11S,13S,14R,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-oxoethyl] 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 124894127
[2-[(8S,9R,10R,11S,13S,14S,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-oxoethyl] 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 124901902

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](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 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?
The InChIKey is SZMXBLNRSKSXJT-RGXGJHLCSA-N. The full InChI is InChI=1S/C29H35NO10/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/h9,11,13,18-20,26,32,38H,3-8,10,12,14-15H2,1-2H3/t18-,19-,20+,26+,27-,28-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 557.60 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99569989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).