(4aR,6aR,6bR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicen-8a-ide-3,13-dione;carbanide;yttrium

C31H45NO2Y-2 — CID 58456564

About (4aR,6aR,6bR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicen-8a-ide-3,13-dione;carbanide;yttrium

(4aR,6aR,6bR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicen-8a-ide-3,13-dione;carbanide;yttrium (PubChem CID 58456564) has the molecular formula C31H45NO2Y-2 and a molecular weight of 552.61 g/mol. Its IUPAC name is (4aR,6aR,6bR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicen-8a-ide-3,13-dione;carbanide;yttrium.

Molecular Properties

• Compound Name: (4aR,6aR,6bR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicen-8a-ide-3,13-dione;carbanide;yttrium
• PubChem CID: 58456564
• Molecular Formula: C31H45NO2Y-2
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.25
• IUPAC Name: (4aR,6aR,6bR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicen-8a-ide-3,13-dione;carbanide;yttrium
• SMILES: [C-]#[N+]C1=C[C@]2(C)C3CC(=O)C4C5CC(C)(C)CC[C-]5CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[CH3-].[Y]
• InChI: InChI=1S/C30H42NO2.CH3.Y/c1-26(2)12-9-18-10-13-30(7)24(19(18)16-26)21(32)15-23-28(5)17-20(31-8)25(33)27(3,4)22(28)11-14-29(23,30)6;;/h17,19,22-24H,9-16H2,1-7H3;1H3;/q2*-1;/t19?,22-,23?,24?,28-,29+,30+;;/m0../s1
• InChIKey: PKUNXNFPLZBILS-QHNYFKGTSA-N
• XLogP: 7.67
• TPSA: 38.50 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6bR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicen-8a-ide-3,13-dione;carbanide;yttrium?

The IUPAC name of (4aR,6aR,6bR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicen-8a-ide-3,13-dione;carbanide;yttrium (CID 58456564) is (4aR,6aR,6bR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicen-8a-ide-3,13-dione;carbanide;yttrium.

What is the SMILES notation for (4aR,6aR,6bR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicen-8a-ide-3,13-dione;carbanide;yttrium?

The canonical SMILES for (4aR,6aR,6bR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicen-8a-ide-3,13-dione;carbanide;yttrium is [C-]#[N+]C1=C[C@]2(C)C3CC(=O)C4C5CC(C)(C)CC[C-]5CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[CH3-].[Y].

What is the InChIKey of (4aR,6aR,6bR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicen-8a-ide-3,13-dione;carbanide;yttrium?

The InChIKey is PKUNXNFPLZBILS-QHNYFKGTSA-N. The full InChI is InChI=1S/C30H42NO2.CH3.Y/c1-26(2)12-9-18-10-13-30(7)24(19(18)16-26)21(32)15-23-28(5)17-20(31-8)25(33)27(3,4)22(28)11-14-29(23,30)6;;/h17,19,22-24H,9-16H2,1-7H3;1H3;/q2*-1;/t19?,22-,23?,24?,28-,29+,30+;;/m0../s1.

What are the key properties of (4aR,6aR,6bR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicen-8a-ide-3,13-dione;carbanide;yttrium?

(4aR,6aR,6bR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicen-8a-ide-3,13-dione;carbanide;yttrium has a molecular weight of 552.61 g/mol, XLogP of 7.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6bR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicen-8a-ide-3,13-dione;carbanide;yttrium is sourced from PubChem (CID 58456564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).