[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(piperidine-1-carbonyl)benzoate

C43H63NO4 — CID 164613947

IUPAC[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(piperidine-1-carbonyl)benzoate
SMILESC=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)N3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C43H63NO4/c1-28(2)29-17-22-43(27-48-38(47)31-14-10-9-13-30(31)37(46)44-25-11-8-12-26-44)24-23-41(6)32(36(29)43)15-16-34-40(5)20-19-35(45)39(3,4)33(40)18-21-42(34,41)7/h9-10,13-14,29,32-36,45H,1,8,11-12,15-27H2,2-7H3/t29-,32+,33-,34+,35-,36+,40-,41+,42+,43+/m0/s1
InChIKeyFAFUTRAKYCDUJQ-HLXGXBOOSA-N
MW657.98 g/mol
LogP9.49
Rot. Bonds5

About [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(piperidine-1-carbonyl)benzoate

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(piperidine-1-carbonyl)benzoate (PubChem CID 164613947) has the molecular formula C43H63NO4 and a molecular weight of 657.98 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(piperidine-1-carbonyl)benzoate.

Molecular Properties

Compound Name[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(piperidine-1-carbonyl)benzoate
PubChem CID164613947
Molecular FormulaC43H63NO4
Molecular Weight657.98 g/mol
Exact Mass657.48
IUPAC Name[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(piperidine-1-carbonyl)benzoate
SMILESC=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)N3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C43H63NO4/c1-28(2)29-17-22-43(27-48-38(47)31-14-10-9-13-30(31)37(46)44-25-11-8-12-26-44)24-23-41(6)32(36(29)43)15-16-34-40(5)20-19-35(45)39(3,4)33(40)18-21-42(34,41)7/h9-10,13-14,29,32-36,45H,1,8,11-12,15-27H2,2-7H3/t29-,32+,33-,34+,35-,36+,40-,41+,42+,43+/m0/s1
InChIKeyFAFUTRAKYCDUJQ-HLXGXBOOSA-N
XLogP9.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.98
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(piperidine-1-carbonyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(piperidine-1-carbonyl)benzoate?
The IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(piperidine-1-carbonyl)benzoate (CID 164613947) is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(piperidine-1-carbonyl)benzoate.
What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(piperidine-1-carbonyl)benzoate?
The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(piperidine-1-carbonyl)benzoate is C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)N3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(piperidine-1-carbonyl)benzoate?
The InChIKey is FAFUTRAKYCDUJQ-HLXGXBOOSA-N. The full InChI is InChI=1S/C43H63NO4/c1-28(2)29-17-22-43(27-48-38(47)31-14-10-9-13-30(31)37(46)44-25-11-8-12-26-44)24-23-41(6)32(36(29)43)15-16-34-40(5)20-19-35(45)39(3,4)33(40)18-21-42(34,41)7/h9-10,13-14,29,32-36,45H,1,8,11-12,15-27H2,2-7H3/t29-,32+,33-,34+,35-,36+,40-,41+,42+,43+/m0/s1.
What are the key properties of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(piperidine-1-carbonyl)benzoate?
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(piperidine-1-carbonyl)benzoate has a molecular weight of 657.98 g/mol, XLogP of 9.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(piperidine-1-carbonyl)benzoate is sourced from PubChem (CID 164613947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).