(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid

C31H41NO11 — CID 95371818

IUPAC(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid
SMILESCC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C31H41NO11/c1-17(33)43-31(24(35)16-42-27(39)7-6-25(36)32-23(28(40)41)15-26(37)38)13-10-22-20-5-4-18-14-19(34)8-11-29(18,2)21(20)9-12-30(22,31)3/h14,20-23H,4-13,15-16H2,1-3H3,(H,32,36)(H,37,38)(H,40,41)/t20-,21+,22+,23-,29+,30+,31+/m1/s1
InChIKeyRBWQCFLZMDHLPU-BOUVXBLDSA-N
MW603.67 g/mol
LogP2.76
Rot. Bonds11

About (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid

(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid (PubChem CID 95371818) has the molecular formula C31H41NO11 and a molecular weight of 603.67 g/mol. Its IUPAC name is (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid
PubChem CID95371818
Molecular FormulaC31H41NO11
Molecular Weight603.67 g/mol
Exact Mass603.27
IUPAC Name(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid
SMILESCC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C31H41NO11/c1-17(33)43-31(24(35)16-42-27(39)7-6-25(36)32-23(28(40)41)15-26(37)38)13-10-22-20-5-4-18-14-19(34)8-11-29(18,2)21(20)9-12-30(22,31)3/h14,20-23H,4-13,15-16H2,1-3H3,(H,32,36)(H,37,38)(H,40,41)/t20-,21+,22+,23-,29+,30+,31+/m1/s1
InChIKeyRBWQCFLZMDHLPU-BOUVXBLDSA-N
XLogP2.76
TPSA190.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.67
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[4-[2-(17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid
CID 5176456
(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]pentanedioic acid
CID 95372504
2-[[4-[2-(17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]propanoic acid
CID 3786228
(2R)-2-[[4-[2-[(8R,9S,10R,13S,14R,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 124902339
2-[[4-[2-(17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 3823625
[2-[(8S,9S,10R,13S,14R,17R)-17-acetyloxy-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-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 124902370
4-[[4-[2-(17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid
CID 3753573
(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 95371924
2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 135639368
methyl 1-[4-[2-[(10R,13S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 44661237
[2-[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 67088388
3-hydroxy-2-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]butanoic acid
CID 3829177

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid?
The IUPAC name of (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid (CID 95371818) is (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid is CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid?
The InChIKey is RBWQCFLZMDHLPU-BOUVXBLDSA-N. The full InChI is InChI=1S/C31H41NO11/c1-17(33)43-31(24(35)16-42-27(39)7-6-25(36)32-23(28(40)41)15-26(37)38)13-10-22-20-5-4-18-14-19(34)8-11-29(18,2)21(20)9-12-30(22,31)3/h14,20-23H,4-13,15-16H2,1-3H3,(H,32,36)(H,37,38)(H,40,41)/t20-,21+,22+,23-,29+,30+,31+/m1/s1.
What are the key properties of (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid?
(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid has a molecular weight of 603.67 g/mol, XLogP of 2.76, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid is sourced from PubChem (CID 95371818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).