N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-enamide

C33H44N2O3 — CID 156517280

About N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-enamide

N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-enamide (PubChem CID 156517280) has the molecular formula C33H44N2O3 and a molecular weight of 516.73 g/mol. Its IUPAC name is N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-enamide
• PubChem CID: 156517280
• Molecular Formula: C33H44N2O3
• Molecular Weight: 516.73 g/mol
• Exact Mass: 516.34
• IUPAC Name: N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@]12CCC(C)(C)CC1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C33H44N2O3/c1-9-25(37)35-33-14-12-28(2,3)18-21(33)26-22(36)16-24-30(6)17-20(19-34)27(38)29(4,5)23(30)10-11-31(24,7)32(26,8)13-15-33/h9,16-17,21,23,26H,1,10-15,18H2,2-8H3,(H,35,37)/t21?,23?,26-,30-,31+,32+,33-/m0/s1
• InChIKey: UNKZWMNKZZBQSO-DHZSZGNSSA-N
• XLogP: 6.26
• TPSA: 87.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.73
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-enamide?

The IUPAC name of N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-enamide (CID 156517280) is N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-enamide.

What is the SMILES notation for N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-enamide?

The canonical SMILES for N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-enamide is C=CC(=O)N[C@]12CCC(C)(C)CC1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-enamide?

The InChIKey is UNKZWMNKZZBQSO-DHZSZGNSSA-N. The full InChI is InChI=1S/C33H44N2O3/c1-9-25(37)35-33-14-12-28(2,3)18-21(33)26-22(36)16-24-30(6)17-20(19-34)27(38)29(4,5)23(30)10-11-31(24,7)32(26,8)13-15-33/h9,16-17,21,23,26H,1,10-15,18H2,2-8H3,(H,35,37)/t21?,23?,26-,30-,31+,32+,33-/m0/s1.

What are the key properties of N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-enamide?

N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-enamide has a molecular weight of 516.73 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-enamide is sourced from PubChem (CID 156517280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).