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

C33H47NO9 — CID 3823625

IUPAC2-[[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
SMILESCCC(C)C(NC(=O)CCC(=O)OCC(=O)C1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)C(=O)O
InChIInChI=1S/C33H47NO9/c1-6-19(2)29(30(40)41)34-27(38)9-10-28(39)42-18-26(37)33(43-20(3)35)16-13-25-23-8-7-21-17-22(36)11-14-31(21,4)24(23)12-15-32(25,33)5/h17,19,23-25,29H,6-16,18H2,1-5H3,(H,34,38)(H,40,41)
InChIKeyNQOFOEVDLXISMR-UHFFFAOYSA-N
MW601.74 g/mol
LogP4.33
Rot. Bonds11

About 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

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 (PubChem CID 3823625) has the molecular formula C33H47NO9 and a molecular weight of 601.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID3823625
Molecular FormulaC33H47NO9
Molecular Weight601.74 g/mol
Exact Mass601.33
IUPAC Name2-[[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
SMILESCCC(C)C(NC(=O)CCC(=O)OCC(=O)C1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)C(=O)O
InChIInChI=1S/C33H47NO9/c1-6-19(2)29(30(40)41)34-27(38)9-10-28(39)42-18-26(37)33(43-20(3)35)16-13-25-23-8-7-21-17-22(36)11-14-31(21,4)24(23)12-15-32(25,33)5/h17,19,23-25,29H,6-16,18H2,1-5H3,(H,34,38)(H,40,41)
InChIKeyNQOFOEVDLXISMR-UHFFFAOYSA-N
XLogP4.33
TPSA153.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.74
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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]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
(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)-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
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
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
[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
2-[[4-[2-[(10R,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-oxoethoxy]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 44663984
(2R,3S)-3-hydroxy-2-[[4-[2-[(8S,9S,10R,13R,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-phenylpropanoic acid
CID 162849172
(2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9S,10R,13R,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-phenylpropanoic acid
CID 162849175

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(NC(=O)CCC(=O)OCC(=O)C1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)C(=O)O.
What is the InChIKey of 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?
The InChIKey is NQOFOEVDLXISMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO9/c1-6-19(2)29(30(40)41)34-27(38)9-10-28(39)42-18-26(37)33(43-20(3)35)16-13-25-23-8-7-21-17-22(36)11-14-31(21,4)24(23)12-15-32(25,33)5/h17,19,23-25,29H,6-16,18H2,1-5H3,(H,34,38)(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 601.74 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3823625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).