[(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

C38H53NO5 — CID 99569146

IUPAC[(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
SMILESCC1(C)C[C@](CCNC(=O)CCC(=O)O[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)(c2ccccc2)CCO1
InChIInChI=1S/C38H53NO5/c1-35(2)25-38(21-23-43-35,26-8-6-5-7-9-26)20-22-39-33(41)14-15-34(42)44-32-13-12-30-29-11-10-27-24-28(40)16-18-36(27,3)31(29)17-19-37(30,32)4/h5-9,24,29-32H,10-23,25H2,1-4H3,(H,39,41)/t29-,30-,31-,32+,36-,37-,38+/m0/s1
InChIKeyWAIWYFATGIMSTF-OICHWXKZSA-N
MW603.84 g/mol
LogP7.24
Rot. Bonds8

About [(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

[(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 (PubChem CID 99569146) has the molecular formula C38H53NO5 and a molecular weight of 603.84 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID99569146
Molecular FormulaC38H53NO5
Molecular Weight603.84 g/mol
Exact Mass603.39
IUPAC Name[(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
SMILESCC1(C)C[C@](CCNC(=O)CCC(=O)O[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)(c2ccccc2)CCO1
InChIInChI=1S/C38H53NO5/c1-35(2)25-38(21-23-43-35,26-8-6-5-7-9-26)20-22-39-33(41)14-15-34(42)44-32-13-12-30-29-11-10-27-24-28(40)16-18-36(27,3)31(29)17-19-37(30,32)4/h5-9,24,29-32H,10-23,25H2,1-4H3,(H,39,41)/t29-,30-,31-,32+,36-,37-,38+/m0/s1
InChIKeyWAIWYFATGIMSTF-OICHWXKZSA-N
XLogP7.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.84
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[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
2-[[4-[[(8S,9S,10S,13R,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]acetic acid
CID 6575379
4-[[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 11872512
4-[[(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 7076010
4-[[(8S,9R,10R,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124867314
N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[(Z)-[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide
CID 124901495
(2S)-2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 99569296
(2R)-2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 95372144
(2S)-2-[[4-[[(8S,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]propanoic acid
CID 51690304
(2S,3S)-2-[[4-[[(8S,9R,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]oxy]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 51690286
(2S)-2-[[4-[[(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]oxy]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 99569359
[(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] 3-cyclopentylpropanoate
CID 66930623

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)C[C@](CCNC(=O)CCC(=O)O[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)(c2ccccc2)CCO1.
What is the InChIKey of [(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?
The InChIKey is WAIWYFATGIMSTF-OICHWXKZSA-N. The full InChI is InChI=1S/C38H53NO5/c1-35(2)25-38(21-23-43-35,26-8-6-5-7-9-26)20-22-39-33(41)14-15-34(42)44-32-13-12-30-29-11-10-27-24-28(40)16-18-36(27,3)31(29)17-19-37(30,32)4/h5-9,24,29-32H,10-23,25H2,1-4H3,(H,39,41)/t29-,30-,31-,32+,36-,37-,38+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 603.84 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 99569146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).