methyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate

C37H51NO4 — CID 44572994

IUPACmethyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)Nc5ccccc5)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C37H51NO4/c1-24(2)26-14-17-37(7)31(35(26,5)16-15-30(40)42-8)29(39)22-27-28-23-34(4,32(41)38-25-12-10-9-11-13-25)19-18-33(28,3)20-21-36(27,37)6/h9-13,22,26,28,31H,1,14-21,23H2,2-8H3,(H,38,41)/t26-,28-,31+,33+,34-,35-,36+,37+/m0/s1
InChIKeyJQCNTBJCNYAOBZ-QGWSXVNMSA-N
MW573.82 g/mol
LogP8.32
Rot. Bonds6

About methyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate

methyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate (PubChem CID 44572994) has the molecular formula C37H51NO4 and a molecular weight of 573.82 g/mol. Its IUPAC name is methyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate
PubChem CID44572994
Molecular FormulaC37H51NO4
Molecular Weight573.82 g/mol
Exact Mass573.38
IUPAC Namemethyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)Nc5ccccc5)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C37H51NO4/c1-24(2)26-14-17-37(7)31(35(26,5)16-15-30(40)42-8)29(39)22-27-28-23-34(4,32(41)38-25-12-10-9-11-13-25)19-18-33(28,3)20-21-36(27,37)6/h9-13,22,26,28,31H,1,14-21,23H2,2-8H3,(H,38,41)/t26-,28-,31+,33+,34-,35-,36+,37+/m0/s1
InChIKeyJQCNTBJCNYAOBZ-QGWSXVNMSA-N
XLogP8.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.82
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate with MolForge

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Related Compounds

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 53357931
CID 23631461
CID 23631461
CID 23631548
CID 23631548
(4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-phenyl-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
CID 44265068
[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-anilino-5-oxopentan-2-yl]-6',6',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4,5-tetraoxane]-7-yl] acetate
CID 44560787
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylanilino)-2-oxoacetyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 137652883
(2-anilino-2-oxoethyl) (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-diacetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 145966520
[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
CID 155562221
(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-[(4-hydroxy-4-oxo-butanoyl)amino]phenyl]-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 54762134
dimethyl (2R,3R)-1-(phenylcarbamoyl)bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 657474
3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid
CID 44572997
[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 101279211

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate?
The IUPAC name of methyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate (CID 44572994) is methyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate is C=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)Nc5ccccc5)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate?
The InChIKey is JQCNTBJCNYAOBZ-QGWSXVNMSA-N. The full InChI is InChI=1S/C37H51NO4/c1-24(2)26-14-17-37(7)31(35(26,5)16-15-30(40)42-8)29(39)22-27-28-23-34(4,32(41)38-25-12-10-9-11-13-25)19-18-33(28,3)20-21-36(27,37)6/h9-13,22,26,28,31H,1,14-21,23H2,2-8H3,(H,38,41)/t26-,28-,31+,33+,34-,35-,36+,37+/m0/s1.
What are the key properties of methyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate?
methyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate has a molecular weight of 573.82 g/mol, XLogP of 8.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate is sourced from PubChem (CID 44572994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).