(E)-4-[(5aR)-3a-(carboxymethylamino)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hept-4-enoic acid

C34H53NO4 — CID 144944740

About (E)-4-[(5aR)-3a-(carboxymethylamino)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hept-4-enoic acid

(E)-4-[(5aR)-3a-(carboxymethylamino)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hept-4-enoic acid (PubChem CID 144944740) has the molecular formula C34H53NO4 and a molecular weight of 539.80 g/mol. Its IUPAC name is (E)-4-[(5aR)-3a-(carboxymethylamino)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hept-4-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[(5aR)-3a-(carboxymethylamino)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hept-4-enoic acid
• PubChem CID: 144944740
• Molecular Formula: C34H53NO4
• Molecular Weight: 539.80 g/mol
• Exact Mass: 539.40
• IUPAC Name: (E)-4-[(5aR)-3a-(carboxymethylamino)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hept-4-enoic acid
• SMILES: CC/C=C(\CCC(=O)O)C1=CCC2(C)C(CCC3(C)C2CCC2C4CCCC4(NCC(=O)O)CC[C@]23C)C1C
• InChI: InChI=1S/C34H53NO4/c1-6-8-23(10-13-29(36)37)24-14-17-31(3)25(22(24)2)15-18-33(5)28(31)12-11-26-27-9-7-16-34(27,35-21-30(38)39)20-19-32(26,33)4/h8,14,22,25-28,35H,6-7,9-13,15-21H2,1-5H3,(H,36,37)(H,38,39)/b23-8+/t22?,25?,26?,27?,28?,31?,32-,33?,34?/m1/s1
• InChIKey: QFJYKOWRCOACPF-USSXEJDFSA-N
• XLogP: 7.62
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.80
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(5aR)-3a-(carboxymethylamino)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hept-4-enoic acid?

The IUPAC name of (E)-4-[(5aR)-3a-(carboxymethylamino)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hept-4-enoic acid (CID 144944740) is (E)-4-[(5aR)-3a-(carboxymethylamino)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hept-4-enoic acid.

What is the SMILES notation for (E)-4-[(5aR)-3a-(carboxymethylamino)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hept-4-enoic acid?

The canonical SMILES for (E)-4-[(5aR)-3a-(carboxymethylamino)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hept-4-enoic acid is CC/C=C(\CCC(=O)O)C1=CCC2(C)C(CCC3(C)C2CCC2C4CCCC4(NCC(=O)O)CC[C@]23C)C1C.

What is the InChIKey of (E)-4-[(5aR)-3a-(carboxymethylamino)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hept-4-enoic acid?

The InChIKey is QFJYKOWRCOACPF-USSXEJDFSA-N. The full InChI is InChI=1S/C34H53NO4/c1-6-8-23(10-13-29(36)37)24-14-17-31(3)25(22(24)2)15-18-33(5)28(31)12-11-26-27-9-7-16-34(27,35-21-30(38)39)20-19-32(26,33)4/h8,14,22,25-28,35H,6-7,9-13,15-21H2,1-5H3,(H,36,37)(H,38,39)/b23-8+/t22?,25?,26?,27?,28?,31?,32-,33?,34?/m1/s1.

What are the key properties of (E)-4-[(5aR)-3a-(carboxymethylamino)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hept-4-enoic acid?

(E)-4-[(5aR)-3a-(carboxymethylamino)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hept-4-enoic acid has a molecular weight of 539.80 g/mol, XLogP of 7.62, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[(5aR)-3a-(carboxymethylamino)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hept-4-enoic acid is sourced from PubChem (CID 144944740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).