benzyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-11-bromo-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C37H51BrO3 — CID 129072393

IUPACbenzyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-11-bromo-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESC[C@@H]1CCC2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(Br)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2[C@H]1C
InChIInChI=1S/C37H51BrO3/c1-23-15-18-37(32(40)41-22-25-11-9-8-10-12-25)20-19-35(6)26(30(37)24(23)2)13-14-29-34(5)21-27(38)31(39)33(3,4)28(34)16-17-36(29,35)7/h8-13,23-24,27-30H,14-22H2,1-7H3/t23-,24+,27?,28+,29-,30?,34+,35-,36-,37?/m1/s1
InChIKeyYPCIUFWQEGOFBX-GAEBMBSMSA-N
MW623.72 g/mol
LogP9.33
Rot. Bonds3

About benzyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-11-bromo-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate

benzyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-11-bromo-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 129072393) has the molecular formula C37H51BrO3 and a molecular weight of 623.72 g/mol. Its IUPAC name is benzyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-11-bromo-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-11-bromo-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID129072393
Molecular FormulaC37H51BrO3
Molecular Weight623.72 g/mol
Exact Mass622.30
IUPAC Namebenzyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-11-bromo-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESC[C@@H]1CCC2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(Br)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2[C@H]1C
InChIInChI=1S/C37H51BrO3/c1-23-15-18-37(32(40)41-22-25-11-9-8-10-12-25)20-19-35(6)26(30(37)24(23)2)13-14-29-34(5)21-27(38)31(39)33(3,4)28(34)16-17-36(29,35)7/h8-13,23-24,27-30H,14-22H2,1-7H3/t23-,24+,27?,28+,29-,30?,34+,35-,36-,37?/m1/s1
InChIKeyYPCIUFWQEGOFBX-GAEBMBSMSA-N
XLogP9.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.72
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-11-bromo-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-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

benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 91932274
benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 25155599
benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetamido-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 129072471
benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-11-(dimethylaminomethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 129072387
(4aS,6aS,6bR,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;(4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid;benzyl (4aS,6aS,6bR,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate;benzyl (4aS,6aS,6bR,12aR)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate;methane
CID 162108652
benzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate
CID 129072442
benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-7-cyclopropyl-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate
CID 174174655
benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate
CID 129072318
phenylmethoxymethyl (1S,2R,6aS,6bR,9S,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 160763628
(1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-2,6,10,10,14,15,21,22-octamethyl-18-phenylmethoxycarbonyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,8,24-triene-6-carboxylic acid
CID 129072397
benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-pyrrolidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate
CID 174174749
benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-6-(hydroxyiminomethyl)-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate
CID 129072459

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-11-bromo-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of benzyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-11-bromo-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 129072393) is benzyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-11-bromo-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for benzyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-11-bromo-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for benzyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-11-bromo-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C[C@@H]1CCC2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(Br)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2[C@H]1C.
What is the InChIKey of benzyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-11-bromo-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is YPCIUFWQEGOFBX-GAEBMBSMSA-N. The full InChI is InChI=1S/C37H51BrO3/c1-23-15-18-37(32(40)41-22-25-11-9-8-10-12-25)20-19-35(6)26(30(37)24(23)2)13-14-29-34(5)21-27(38)31(39)33(3,4)28(34)16-17-36(29,35)7/h8-13,23-24,27-30H,14-22H2,1-7H3/t23-,24+,27?,28+,29-,30?,34+,35-,36-,37?/m1/s1.
What are the key properties of benzyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-11-bromo-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
benzyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-11-bromo-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 623.72 g/mol, XLogP of 9.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-11-bromo-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 129072393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).