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

C33H47NO10 — CID 3753573

IUPAC4-[[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
SMILESCC(=O)OC1(C(=O)COC(=O)CCC(=O)NCC(C)(C)C(O)C(=O)O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
InChIInChI=1S/C33H47NO10/c1-19(35)44-33(25(37)17-43-27(39)9-8-26(38)34-18-30(2,3)28(40)29(41)42)15-12-24-22-7-6-20-16-21(36)10-13-31(20,4)23(22)11-14-32(24,33)5/h16,22-24,28,40H,6-15,17-18H2,1-5H3,(H,34,38)(H,41,42)
InChIKeyAAMAVZLXHPHUDQ-UHFFFAOYSA-N
MW617.74 g/mol
LogP3.30
Rot. Bonds11

About 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

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 (PubChem CID 3753573) has the molecular formula C33H47NO10 and a molecular weight of 617.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID3753573
Molecular FormulaC33H47NO10
Molecular Weight617.74 g/mol
Exact Mass617.32
IUPAC Name4-[[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
SMILESCC(=O)OC1(C(=O)COC(=O)CCC(=O)NCC(C)(C)C(O)C(=O)O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
InChIInChI=1S/C33H47NO10/c1-19(35)44-33(25(37)17-43-27(39)9-8-26(38)34-18-30(2,3)28(40)29(41)42)15-12-24-22-7-6-20-16-21(36)10-13-31(20,4)23(22)11-14-32(24,33)5/h16,22-24,28,40H,6-15,17-18H2,1-5H3,(H,34,38)(H,41,42)
InChIKeyAAMAVZLXHPHUDQ-UHFFFAOYSA-N
XLogP3.30
TPSA173.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.74
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-hydroxy-4-[[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]-3,3-dimethylbutanoic acid
CID 3664527
(2S)-2-hydroxy-4-[[4-[2-[(8R,9R,10R,13S,14R,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]-3,3-dimethylbutanoic acid
CID 124901352
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
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]butanedioic acid
CID 95371818
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
(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
(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
(2R)-4-[[4-[2-[(8S,9S,10R,11R,13S,14S,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-oxoethoxy]-4-oxobutanoyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid
CID 99570691
[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC1(C(=O)COC(=O)CCC(=O)NCC(C)(C)C(O)C(=O)O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C.
What is the InChIKey of 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?
The InChIKey is AAMAVZLXHPHUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO10/c1-19(35)44-33(25(37)17-43-27(39)9-8-26(38)34-18-30(2,3)28(40)29(41)42)15-12-24-22-7-6-20-16-21(36)10-13-31(20,4)23(22)11-14-32(24,33)5/h16,22-24,28,40H,6-15,17-18H2,1-5H3,(H,34,38)(H,41,42).
What are the key properties of 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?
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 has a molecular weight of 617.74 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3753573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).