(4R)-4-[10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl iodide

C42H72INO2 — CID 143815748

About (4R)-4-[10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl iodide

(4R)-4-[10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl iodide (PubChem CID 143815748) has the molecular formula C42H72INO2 and a molecular weight of 749.95 g/mol. Its IUPAC name is (4R)-4-[10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl iodide.

Molecular Properties

• Compound Name: (4R)-4-[10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl iodide
• PubChem CID: 143815748
• Molecular Formula: C42H72INO2
• Molecular Weight: 749.95 g/mol
• Exact Mass: 749.46
• IUPAC Name: (4R)-4-[10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl iodide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)NC1CCC2(C)C(CCC3C2CCC2(C)C3CCC2[C@H](C)CCC(=O)I)C1
• InChI: InChI=1S/C42H72INO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(46)44-34-27-29-41(3)33(31-34)22-23-35-37-25-24-36(32(2)21-26-39(43)45)42(37,4)30-28-38(35)41/h12-13,32-38H,5-11,14-31H2,1-4H3,(H,44,46)/b13-12-/t32-,33?,34?,35?,36?,37?,38?,41?,42?/m1/s1
• InChIKey: PQXDKIJGWAIRIP-ISSXNIJLSA-N
• XLogP: 12.55
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.95
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl iodide?

The IUPAC name of (4R)-4-[10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl iodide (CID 143815748) is (4R)-4-[10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl iodide.

What is the SMILES notation for (4R)-4-[10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl iodide?

The canonical SMILES for (4R)-4-[10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl iodide is CCCCCCCC/C=C\CCCCCCCC(=O)NC1CCC2(C)C(CCC3C2CCC2(C)C3CCC2[C@H](C)CCC(=O)I)C1.

What is the InChIKey of (4R)-4-[10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl iodide?

The InChIKey is PQXDKIJGWAIRIP-ISSXNIJLSA-N. The full InChI is InChI=1S/C42H72INO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(46)44-34-27-29-41(3)33(31-34)22-23-35-37-25-24-36(32(2)21-26-39(43)45)42(37,4)30-28-38(35)41/h12-13,32-38H,5-11,14-31H2,1-4H3,(H,44,46)/b13-12-/t32-,33?,34?,35?,36?,37?,38?,41?,42?/m1/s1.

What are the key properties of (4R)-4-[10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl iodide?

(4R)-4-[10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl iodide has a molecular weight of 749.95 g/mol, XLogP of 12.55, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl iodide is sourced from PubChem (CID 143815748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).