benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

C42H58O4 — CID 144681853

IUPACbenzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
SMILESCCOC(=O)C1CC=C(C2=CC[C@@]3(C)C(CC[C@@]4(C)C5CC[C@@]6(C(=O)OCc7ccccc7)CCC[C@@H]6[C@H]5CCC43)C2(C)C)CC1
InChIInChI=1S/C42H58O4/c1-6-45-37(43)30-16-14-29(15-17-30)32-20-24-41(5)35(39(32,2)3)22-25-40(4)33-21-26-42(38(44)46-27-28-11-8-7-9-12-28)23-10-13-34(42)31(33)18-19-36(40)41/h7-9,11-12,14,20,30-31,33-36H,6,10,13,15-19,21-27H2,1-5H3/t30?,31-,33?,34+,35?,36?,40-,41-,42-/m0/s1
InChIKeyBKHTXFMGBRFGAA-SIMLJACWSA-N
MW626.92 g/mol
LogP10.02
Rot. Bonds6

About benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate (PubChem CID 144681853) has the molecular formula C42H58O4 and a molecular weight of 626.92 g/mol. Its IUPAC name is benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
PubChem CID144681853
Molecular FormulaC42H58O4
Molecular Weight626.92 g/mol
Exact Mass626.43
IUPAC Namebenzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
SMILESCCOC(=O)C1CC=C(C2=CC[C@@]3(C)C(CC[C@@]4(C)C5CC[C@@]6(C(=O)OCc7ccccc7)CCC[C@@H]6[C@H]5CCC43)C2(C)C)CC1
InChIInChI=1S/C42H58O4/c1-6-45-37(43)30-16-14-29(15-17-30)32-20-24-41(5)35(39(32,2)3)22-25-40(4)33-21-26-42(38(44)46-27-28-11-8-7-9-12-28)23-10-13-34(42)31(33)18-19-36(40)41/h7-9,11-12,14,20,30-31,33-36H,6,10,13,15-19,21-27H2,1-5H3/t30?,31-,33?,34+,35?,36?,40-,41-,42-/m0/s1
InChIKeyBKHTXFMGBRFGAA-SIMLJACWSA-N
XLogP10.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.92
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?
The IUPAC name of benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate (CID 144681853) is benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate.
What is the SMILES notation for benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?
The canonical SMILES for benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate is CCOC(=O)C1CC=C(C2=CC[C@@]3(C)C(CC[C@@]4(C)C5CC[C@@]6(C(=O)OCc7ccccc7)CCC[C@@H]6[C@H]5CCC43)C2(C)C)CC1.
What is the InChIKey of benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?
The InChIKey is BKHTXFMGBRFGAA-SIMLJACWSA-N. The full InChI is InChI=1S/C42H58O4/c1-6-45-37(43)30-16-14-29(15-17-30)32-20-24-41(5)35(39(32,2)3)22-25-40(4)33-21-26-42(38(44)46-27-28-11-8-7-9-12-28)23-10-13-34(42)31(33)18-19-36(40)41/h7-9,11-12,14,20,30-31,33-36H,6,10,13,15-19,21-27H2,1-5H3/t30?,31-,33?,34+,35?,36?,40-,41-,42-/m0/s1.
What are the key properties of benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?
benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 626.92 g/mol, XLogP of 10.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 144681853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).