2-methylbutan-2-yl N-[(4-chlorophenyl)methyl]-N-[2-(9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)-2-oxoethyl]carbamate

C44H66ClNO4 — CID 123668576

About 2-methylbutan-2-yl N-[(4-chlorophenyl)methyl]-N-[2-(9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)-2-oxoethyl]carbamate

2-methylbutan-2-yl N-[(4-chlorophenyl)methyl]-N-[2-(9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)-2-oxoethyl]carbamate (PubChem CID 123668576) has the molecular formula C44H66ClNO4 and a molecular weight of 708.47 g/mol. Its IUPAC name is 2-methylbutan-2-yl N-[(4-chlorophenyl)methyl]-N-[2-(9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylbutan-2-yl N-[(4-chlorophenyl)methyl]-N-[2-(9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)-2-oxoethyl]carbamate
• PubChem CID: 123668576
• Molecular Formula: C44H66ClNO4
• Molecular Weight: 708.47 g/mol
• Exact Mass: 707.47
• IUPAC Name: 2-methylbutan-2-yl N-[(4-chlorophenyl)methyl]-N-[2-(9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)-2-oxoethyl]carbamate
• SMILES: CCC(C)(C)OC(=O)N(CC(=O)C12CCC(C(C)C)=C1C1CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2)Cc1ccc(Cl)cc1
• InChI: InChI=1S/C44H66ClNO4/c1-11-39(4,5)50-38(49)46(26-29-12-14-30(45)15-13-29)27-36(48)44-23-18-31(28(2)3)37(44)32-16-17-34-41(8)21-20-35(47)40(6,7)33(41)19-22-43(34,10)42(32,9)24-25-44/h12-15,28,32-35,47H,11,16-27H2,1-10H3
• InChIKey: CJJBXVIECMSBSK-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.47
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl N-[(4-chlorophenyl)methyl]-N-[2-(9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)-2-oxoethyl]carbamate?

The IUPAC name of 2-methylbutan-2-yl N-[(4-chlorophenyl)methyl]-N-[2-(9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)-2-oxoethyl]carbamate (CID 123668576) is 2-methylbutan-2-yl N-[(4-chlorophenyl)methyl]-N-[2-(9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for 2-methylbutan-2-yl N-[(4-chlorophenyl)methyl]-N-[2-(9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)-2-oxoethyl]carbamate?

The canonical SMILES for 2-methylbutan-2-yl N-[(4-chlorophenyl)methyl]-N-[2-(9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)-2-oxoethyl]carbamate is CCC(C)(C)OC(=O)N(CC(=O)C12CCC(C(C)C)=C1C1CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2)Cc1ccc(Cl)cc1.

What is the InChIKey of 2-methylbutan-2-yl N-[(4-chlorophenyl)methyl]-N-[2-(9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)-2-oxoethyl]carbamate?

The InChIKey is CJJBXVIECMSBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66ClNO4/c1-11-39(4,5)50-38(49)46(26-29-12-14-30(45)15-13-29)27-36(48)44-23-18-31(28(2)3)37(44)32-16-17-34-41(8)21-20-35(47)40(6,7)33(41)19-22-43(34,10)42(32,9)24-25-44/h12-15,28,32-35,47H,11,16-27H2,1-10H3.

What are the key properties of 2-methylbutan-2-yl N-[(4-chlorophenyl)methyl]-N-[2-(9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)-2-oxoethyl]carbamate?

2-methylbutan-2-yl N-[(4-chlorophenyl)methyl]-N-[2-(9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)-2-oxoethyl]carbamate has a molecular weight of 708.47 g/mol, XLogP of 11.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylbutan-2-yl N-[(4-chlorophenyl)methyl]-N-[2-(9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 123668576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).