(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide

C53H75N3O4 — CID 71491958

About (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide

(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide (PubChem CID 71491958) has the molecular formula C53H75N3O4 and a molecular weight of 818.20 g/mol. Its IUPAC name is (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide.

Molecular Properties

• Compound Name: (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
• PubChem CID: 71491958
• Molecular Formula: C53H75N3O4
• Molecular Weight: 818.20 g/mol
• Exact Mass: 817.58
• IUPAC Name: (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C53H75N3O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-44(58)55-33-34-56-47(60)53-31-29-48(2,3)37-40(53)45-41(57)35-43-50(6)36-39(38-54)46(59)49(4,5)42(50)27-28-51(43,7)52(45,8)30-32-53/h10-11,13-14,16-17,19-20,22-23,35-36,40,42,45H,9,12,15,18,21,24-34,37H2,1-8H3,(H,55,58)(H,56,60)/b11-10-,14-13-,17-16-,20-19-,23-22-/t40-,42-,45-,50-,51+,52+,53-/m0/s1
• InChIKey: PHEVZQWYWSITAN-UWPOVJKLSA-N
• XLogP: 11.36
• TPSA: 116.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.20
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide?

The IUPAC name of (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide (CID 71491958) is (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide.

What is the SMILES notation for (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide?

The canonical SMILES for (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide?

The InChIKey is PHEVZQWYWSITAN-UWPOVJKLSA-N. The full InChI is InChI=1S/C53H75N3O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-44(58)55-33-34-56-47(60)53-31-29-48(2,3)37-40(53)45-41(57)35-43-50(6)36-39(38-54)46(59)49(4,5)42(50)27-28-51(43,7)52(45,8)30-32-53/h10-11,13-14,16-17,19-20,22-23,35-36,40,42,45H,9,12,15,18,21,24-34,37H2,1-8H3,(H,55,58)(H,56,60)/b11-10-,14-13-,17-16-,20-19-,23-22-/t40-,42-,45-,50-,51+,52+,53-/m0/s1.

What are the key properties of (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide?

(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide has a molecular weight of 818.20 g/mol, XLogP of 11.36, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide is sourced from PubChem (CID 71491958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).