[(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C27H41NO5 — CID 170749952

IUPAC[(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C27H41NO5/c1-24(2,3)33-23(31)28-16-22(30)32-21-8-7-19-26(5)12-9-17-15-18(29)10-13-25(17,4)20(26)11-14-27(19,21)6/h15,19-21H,7-14,16H2,1-6H3,(H,28,31)/t19-,20+,21-,25-,26-,27-/m0/s1
InChIKeyRBSONRBUPGYIPP-NPGFRGOYSA-N
MW459.63 g/mol
LogP5.34
Rot. Bonds3

About [(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 170749952) has the molecular formula C27H41NO5 and a molecular weight of 459.63 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID170749952
Molecular FormulaC27H41NO5
Molecular Weight459.63 g/mol
Exact Mass459.30
IUPAC Name[(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C27H41NO5/c1-24(2,3)33-23(31)28-16-22(30)32-21-8-7-19-26(5)12-9-17-15-18(29)10-13-25(17,4)20(26)11-14-27(19,21)6/h15,19-21H,7-14,16H2,1-6H3,(H,28,31)/t19-,20+,21-,25-,26-,27-/m0/s1
InChIKeyRBSONRBUPGYIPP-NPGFRGOYSA-N
XLogP5.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

[(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] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate
CID 170749985
(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) butanoate
CID 166888663
[(8R,9S,10S,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] propanoate
CID 13020219
[(8S,9R,10S,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] propanoate
CID 11869424
(8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67122222
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
(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-oxo-4-[[3-oxo-3-[(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]propyl]amino]butanoate
CID 170027343
1-O-[(10R,13S,17S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-O-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanedioate
CID 170027329
[(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
CID 168849518
[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate
CID 168849554
[(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
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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 170749952) is [(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CCC2=CC(=O)CC[C@@]21C.
What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is RBSONRBUPGYIPP-NPGFRGOYSA-N. The full InChI is InChI=1S/C27H41NO5/c1-24(2,3)33-23(31)28-16-22(30)32-21-8-7-19-26(5)12-9-17-15-18(29)10-13-25(17,4)20(26)11-14-27(19,21)6/h15,19-21H,7-14,16H2,1-6H3,(H,28,31)/t19-,20+,21-,25-,26-,27-/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 459.63 g/mol, XLogP of 5.34, 3 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,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 170749952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).