benzyl (4aS,6aS,6bR,12aR)-14-chloro-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

C37H51ClO3 — CID 71079100

IUPACbenzyl (4aS,6aS,6bR,12aR)-14-chloro-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(Cl)CC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C37H51ClO3/c1-32(2)17-19-37(31(40)41-23-24-11-9-8-10-12-24)20-18-36(7)30(25(37)22-32)26(38)21-28-34(5)15-14-29(39)33(3,4)27(34)13-16-35(28,36)6/h8-12,25,27-28H,13-23H2,1-7H3/t25?,27?,28?,34-,35+,36+,37-/m0/s1
InChIKeyHAGSTFWQANBKID-YSTHOPRPSA-N
MW579.27 g/mol
LogP9.67
Rot. Bonds3

About benzyl (4aS,6aS,6bR,12aR)-14-chloro-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

benzyl (4aS,6aS,6bR,12aR)-14-chloro-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 71079100) has the molecular formula C37H51ClO3 and a molecular weight of 579.27 g/mol. Its IUPAC name is benzyl (4aS,6aS,6bR,12aR)-14-chloro-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,6aS,6bR,12aR)-14-chloro-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
PubChem CID71079100
Molecular FormulaC37H51ClO3
Molecular Weight579.27 g/mol
Exact Mass578.35
IUPAC Namebenzyl (4aS,6aS,6bR,12aR)-14-chloro-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(Cl)CC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C37H51ClO3/c1-32(2)17-19-37(31(40)41-23-24-11-9-8-10-12-24)20-18-36(7)30(25(37)22-32)26(38)21-28-34(5)15-14-29(39)33(3,4)27(34)13-16-35(28,36)6/h8-12,25,27-28H,13-23H2,1-7H3/t25?,27?,28?,34-,35+,36+,37-/m0/s1
InChIKeyHAGSTFWQANBKID-YSTHOPRPSA-N
XLogP9.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.27
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl (4aS,6aS,6bR,12aR)-14-chloro-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,6aS,6bR,12aR)-14-chloro-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The IUPAC name of benzyl (4aS,6aS,6bR,12aR)-14-chloro-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (CID 71079100) is benzyl (4aS,6aS,6bR,12aR)-14-chloro-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for benzyl (4aS,6aS,6bR,12aR)-14-chloro-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The canonical SMILES for benzyl (4aS,6aS,6bR,12aR)-14-chloro-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(Cl)CC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C2C1.
What is the InChIKey of benzyl (4aS,6aS,6bR,12aR)-14-chloro-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The InChIKey is HAGSTFWQANBKID-YSTHOPRPSA-N. The full InChI is InChI=1S/C37H51ClO3/c1-32(2)17-19-37(31(40)41-23-24-11-9-8-10-12-24)20-18-36(7)30(25(37)22-32)26(38)21-28-34(5)15-14-29(39)33(3,4)27(34)13-16-35(28,36)6/h8-12,25,27-28H,13-23H2,1-7H3/t25?,27?,28?,34-,35+,36+,37-/m0/s1.
What are the key properties of benzyl (4aS,6aS,6bR,12aR)-14-chloro-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
benzyl (4aS,6aS,6bR,12aR)-14-chloro-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 579.27 g/mol, XLogP of 9.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,6aS,6bR,12aR)-14-chloro-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 71079100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).