methyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate

C28H43NO3 — CID 10972241

IUPACmethyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC/C(=N\O)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C28H43NO3/c1-24(2)13-15-28(23(30)32-6)16-14-26(4)18(20(28)17-24)7-8-22-25(3)11-10-21(29-31)19(25)9-12-27(22,26)5/h7,19-20,22,31H,8-17H2,1-6H3/b29-21+/t19?,20-,22+,25-,26+,27+,28-/m0/s1
InChIKeyUKXCLLYLCRBBDH-OOFSQFJYSA-N
MW441.66 g/mol
LogP6.77
Rot. Bonds1

About methyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate

methyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate (PubChem CID 10972241) has the molecular formula C28H43NO3 and a molecular weight of 441.66 g/mol. Its IUPAC name is methyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
PubChem CID10972241
Molecular FormulaC28H43NO3
Molecular Weight441.66 g/mol
Exact Mass441.32
IUPAC Namemethyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC/C(=N\O)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C28H43NO3/c1-24(2)13-15-28(23(30)32-6)16-14-26(4)18(20(28)17-24)7-8-22-25(3)11-10-21(29-31)19(25)9-12-27(22,26)5/h7,19-20,22,31H,8-17H2,1-6H3/b29-21+/t19?,20-,22+,25-,26+,27+,28-/m0/s1
InChIKeyUKXCLLYLCRBBDH-OOFSQFJYSA-N
XLogP6.77
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3aS,5aR,5bS,7aS,11aS,13aR,13bR)-5a,5b,10,10,13b-pentamethyl-3-oxo-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
CID 10598538
methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10,11-dihydroxy-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 22294582
methyl (4aS,6aS,6aR,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-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 162953517
methyl (4aS,6aS,6bR,10S,12aR)-10-hydroxy-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 71078945
dimethyl (3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 162975761
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-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 91266281
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-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 11124097
methyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-acetyloxy-10-hydroxy-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 57397350
methyl (4aS,6aS,6bR,10R,11R,12aR)-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 24739979
dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 163000804
3-hydroxy-2-methoxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 619167
methyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate
CID 23247630

Frequently Asked Questions

What is the IUPAC name of methyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate?
The IUPAC name of methyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate (CID 10972241) is methyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate.
What is the SMILES notation for methyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate?
The canonical SMILES for methyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC/C(=N\O)C4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate?
The InChIKey is UKXCLLYLCRBBDH-OOFSQFJYSA-N. The full InChI is InChI=1S/C28H43NO3/c1-24(2)13-15-28(23(30)32-6)16-14-26(4)18(20(28)17-24)7-8-22-25(3)11-10-21(29-31)19(25)9-12-27(22,26)5/h7,19-20,22,31H,8-17H2,1-6H3/b29-21+/t19?,20-,22+,25-,26+,27+,28-/m0/s1.
What are the key properties of methyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate?
methyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate has a molecular weight of 441.66 g/mol, XLogP of 6.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate is sourced from PubChem (CID 10972241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).