3-[2-(1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide;formamide;prop-1-ene

C48H73N3O2 — CID 145495141

About 3-[2-(1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide;formamide;prop-1-ene

3-[2-(1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide;formamide;prop-1-ene (PubChem CID 145495141) has the molecular formula C48H73N3O2 and a molecular weight of 724.13 g/mol. Its IUPAC name is 3-[2-(1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide;formamide;prop-1-ene.

Molecular Properties

• Compound Name: 3-[2-(1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide;formamide;prop-1-ene
• PubChem CID: 145495141
• Molecular Formula: C48H73N3O2
• Molecular Weight: 724.13 g/mol
• Exact Mass: 723.57
• IUPAC Name: 3-[2-(1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide;formamide;prop-1-ene
• SMILES: C=CC.CC1CCC2(CCc3cccc(C(=O)NCc4ccc(N(C)C)cc4)c3)CCC3C(CCC4C3(C)CCC3C(C)(C)CCCC34C)C12.NC=O
• InChI: InChI=1S/C44H64N2O.C3H6.CH3NO/c1-30-18-25-44(26-19-31-10-8-11-33(28-31)40(47)45-29-32-12-14-34(15-13-32)46(6)7)27-20-36-35(39(30)44)16-17-38-42(36,4)24-21-37-41(2,3)22-9-23-43(37,38)5;1-3-2;2-1-3/h8,10-15,28,30,35-39H,9,16-27,29H2,1-7H3,(H,45,47);3H,1H2,2H3;1H,(H2,2,3)
• InChIKey: BHNCRCVXEPAGRK-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.13
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide;formamide;prop-1-ene?

The IUPAC name of 3-[2-(1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide;formamide;prop-1-ene (CID 145495141) is 3-[2-(1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide;formamide;prop-1-ene.

What is the SMILES notation for 3-[2-(1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide;formamide;prop-1-ene?

The canonical SMILES for 3-[2-(1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide;formamide;prop-1-ene is C=CC.CC1CCC2(CCc3cccc(C(=O)NCc4ccc(N(C)C)cc4)c3)CCC3C(CCC4C3(C)CCC3C(C)(C)CCCC34C)C12.NC=O.

What is the InChIKey of 3-[2-(1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide;formamide;prop-1-ene?

The InChIKey is BHNCRCVXEPAGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N2O.C3H6.CH3NO/c1-30-18-25-44(26-19-31-10-8-11-33(28-31)40(47)45-29-32-12-14-34(15-13-32)46(6)7)27-20-36-35(39(30)44)16-17-38-42(36,4)24-21-37-41(2,3)22-9-23-43(37,38)5;1-3-2;2-1-3/h8,10-15,28,30,35-39H,9,16-27,29H2,1-7H3,(H,45,47);3H,1H2,2H3;1H,(H2,2,3).

What are the key properties of 3-[2-(1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide;formamide;prop-1-ene?

3-[2-(1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide;formamide;prop-1-ene has a molecular weight of 724.13 g/mol, XLogP of 11.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide;formamide;prop-1-ene is sourced from PubChem (CID 145495141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).