[2-[(8S,9R,10R,13R,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-oxoethyl] 4-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate

C40H55NO7 — CID 163073937

IUPAC[2-[(8S,9R,10R,13R,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-oxoethyl] 4-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate
SMILESCC1(C)C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]32C)(c2ccccc2)CCO1
InChIInChI=1S/C40H55NO7/c1-36(2)26-39(21-23-48-36,27-8-6-5-7-9-27)20-22-41-34(44)12-13-35(45)47-25-33(43)40(46)19-16-32-30-11-10-28-24-29(42)14-17-37(28,3)31(30)15-18-38(32,40)4/h5-9,24,30-32,46H,10-23,25-26H2,1-4H3,(H,41,44)/t30-,31+,32+,37-,38+,39+,40-/m0/s1
InChIKeyHHFOUNVSLCIOMO-MSANCOGVSA-N
MW661.88 g/mol
LogP6.18
Rot. Bonds10

About [2-[(8S,9R,10R,13R,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-oxoethyl] 4-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate

[2-[(8S,9R,10R,13R,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-oxoethyl] 4-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate (PubChem CID 163073937) has the molecular formula C40H55NO7 and a molecular weight of 661.88 g/mol. Its IUPAC name is [2-[(8S,9R,10R,13R,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-oxoethyl] 4-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(8S,9R,10R,13R,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-oxoethyl] 4-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate
PubChem CID163073937
Molecular FormulaC40H55NO7
Molecular Weight661.88 g/mol
Exact Mass661.40
IUPAC Name[2-[(8S,9R,10R,13R,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-oxoethyl] 4-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate
SMILESCC1(C)C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]32C)(c2ccccc2)CCO1
InChIInChI=1S/C40H55NO7/c1-36(2)26-39(21-23-48-36,27-8-6-5-7-9-27)20-22-41-34(44)12-13-35(45)47-25-33(43)40(46)19-16-32-30-11-10-28-24-29(42)14-17-37(28,3)31(30)15-18-38(32,40)4/h5-9,24,30-32,46H,10-23,25-26H2,1-4H3,(H,41,44)/t30-,31+,32+,37-,38+,39+,40-/m0/s1
InChIKeyHHFOUNVSLCIOMO-MSANCOGVSA-N
XLogP6.18
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.88
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(8S,9R,10R,13R,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-oxoethyl] 4-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate
CID 99569146
[2-[(8S,9S,10R,11S,13S,14R,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-oxo-4-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethylamino]butanoate
CID 125037097
[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-oxoethyl] 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate
CID 4271736
6-[[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]hexanoic acid
CID 4839493
[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-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate
CID 163037699
[2-[(8R,9R,10R,13S,14R,17S)-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-oxoethyl] 4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
CID 163075488
[2-[(8S,9S,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-oxoethyl] 4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
CID 124904714
[2-[(8R,9R,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-oxoethyl] 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 124898378
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
(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
(3R)-4-[6-[[4-[2-[(8R,9R,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]hexanoylamino]-3-phenylbutanoic acid
CID 124900852
(3S)-4-[6-[[4-[2-[(8R,9R,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]hexanoylamino]-3-phenylbutanoic acid
CID 124507203

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10R,13R,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-oxoethyl] 4-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate?
The IUPAC name of [2-[(8S,9R,10R,13R,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-oxoethyl] 4-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate (CID 163073937) is [2-[(8S,9R,10R,13R,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-oxoethyl] 4-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate.
What is the SMILES notation for [2-[(8S,9R,10R,13R,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-oxoethyl] 4-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate?
The canonical SMILES for [2-[(8S,9R,10R,13R,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-oxoethyl] 4-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate is CC1(C)C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]32C)(c2ccccc2)CCO1.
What is the InChIKey of [2-[(8S,9R,10R,13R,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-oxoethyl] 4-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate?
The InChIKey is HHFOUNVSLCIOMO-MSANCOGVSA-N. The full InChI is InChI=1S/C40H55NO7/c1-36(2)26-39(21-23-48-36,27-8-6-5-7-9-27)20-22-41-34(44)12-13-35(45)47-25-33(43)40(46)19-16-32-30-11-10-28-24-29(42)14-17-37(28,3)31(30)15-18-38(32,40)4/h5-9,24,30-32,46H,10-23,25-26H2,1-4H3,(H,41,44)/t30-,31+,32+,37-,38+,39+,40-/m0/s1.
What are the key properties of [2-[(8S,9R,10R,13R,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-oxoethyl] 4-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate?
[2-[(8S,9R,10R,13R,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-oxoethyl] 4-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate has a molecular weight of 661.88 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10R,13R,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-oxoethyl] 4-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 163073937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).