benzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane

C37H51ClO4 — CID 142548338

IUPACbenzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane
SMILESCC12CCC(C(=O)OCc3ccccc3)CC1C1=CC(=O)C3C(C)(CCC4C(C)(C)C(C=O)CCC43C)C1CC2.CCl
InChIInChI=1S/C36H48O4.CH3Cl/c1-33(2)25(21-37)12-17-36(5)30(33)14-18-35(4)27-13-16-34(3)15-11-24(19-28(34)26(27)20-29(38)31(35)36)32(39)40-22-23-9-7-6-8-10-23;1-2/h6-10,20-21,24-25,27-28,30-31H,11-19,22H2,1-5H3;1H3
InChIKeyCOLXIUXVAHFDNP-UHFFFAOYSA-N
MW595.26 g/mol
LogP8.60
Rot. Bonds4

About benzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane

benzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane (PubChem CID 142548338) has the molecular formula C37H51ClO4 and a molecular weight of 595.26 g/mol. Its IUPAC name is benzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane.

Molecular Properties

Compound Namebenzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane
PubChem CID142548338
Molecular FormulaC37H51ClO4
Molecular Weight595.26 g/mol
Exact Mass594.35
IUPAC Namebenzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane
SMILESCC12CCC(C(=O)OCc3ccccc3)CC1C1=CC(=O)C3C(C)(CCC4C(C)(C)C(C=O)CCC43C)C1CC2.CCl
InChIInChI=1S/C36H48O4.CH3Cl/c1-33(2)25(21-37)12-17-36(5)30(33)14-18-35(4)27-13-16-34(3)15-11-24(19-28(34)26(27)20-29(38)31(35)36)32(39)40-22-23-9-7-6-8-10-23;1-2/h6-10,20-21,24-25,27-28,30-31H,11-19,22H2,1-5H3;1H3
InChIKeyCOLXIUXVAHFDNP-UHFFFAOYSA-N
XLogP8.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.26
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane with MolForge

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Related Compounds

benzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate
CID 175609803
10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone
CID 142548311
(2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid
CID 142321883
10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
CID 154678096
10-hydroxy-4a,6b,9,9,12a-pentamethyl-13-methylidene-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carbaldehyde
CID 156726341
methyl (2S)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate
CID 142168483
[(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,8a,11,14b-hexamethyl-11-(methylsulfanylcarbamoyl)-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 163867346
benzyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 57182521
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
10-[(2-amino-2-oxoethyl)amino]-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
CID 170133531
[(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 138660443
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825

Frequently Asked Questions

What is the IUPAC name of benzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane?
The IUPAC name of benzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane (CID 142548338) is benzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane.
What is the SMILES notation for benzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane?
The canonical SMILES for benzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane is CC12CCC(C(=O)OCc3ccccc3)CC1C1=CC(=O)C3C(C)(CCC4C(C)(C)C(C=O)CCC43C)C1CC2.CCl.
What is the InChIKey of benzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane?
The InChIKey is COLXIUXVAHFDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O4.CH3Cl/c1-33(2)25(21-37)12-17-36(5)30(33)14-18-35(4)27-13-16-34(3)15-11-24(19-28(34)26(27)20-29(38)31(35)36)32(39)40-22-23-9-7-6-8-10-23;1-2/h6-10,20-21,24-25,27-28,30-31H,11-19,22H2,1-5H3;1H3.
What are the key properties of benzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane?
benzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane has a molecular weight of 595.26 g/mol, XLogP of 8.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane is sourced from PubChem (CID 142548338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).