lithium (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,14a-octahydropicen-14b-ide-4a-carboxylic acid

C31H39ILiNO4 — CID 176693240

IUPAClithium (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,14a-octahydropicen-14b-ide-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@]5(I)CC[C@]43C)[C-]2C1.[Li+]
InChIInChI=1S/C31H39INO4.Li/c1-25(2)8-11-30(24(36)37)12-9-28(6)22(19(30)16-25)20(34)14-21-27(28,5)10-13-31(32)26(3,4)23(35)18(17-33)15-29(21,31)7;/h14-15,22H,8-13,16H2,1-7H3,(H,36,37);/q-1;+1/t22-,27+,28+,29+,30-,31+;/m0./s1
InChIKeyRKPHQIDRXMWXDQ-JKWNMLTQSA-N
MW623.50 g/mol
LogP3.81
Rot. Bonds1

About lithium (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,14a-octahydropicen-14b-ide-4a-carboxylic acid

lithium (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,14a-octahydropicen-14b-ide-4a-carboxylic acid (PubChem CID 176693240) has the molecular formula C31H39ILiNO4 and a molecular weight of 623.50 g/mol. Its IUPAC name is lithium (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,14a-octahydropicen-14b-ide-4a-carboxylic acid.

Molecular Properties

Compound Namelithium (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,14a-octahydropicen-14b-ide-4a-carboxylic acid
PubChem CID176693240
Molecular FormulaC31H39ILiNO4
Molecular Weight623.50 g/mol
Exact Mass623.21
IUPAC Namelithium (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,14a-octahydropicen-14b-ide-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@]5(I)CC[C@]43C)[C-]2C1.[Li+]
InChIInChI=1S/C31H39INO4.Li/c1-25(2)8-11-30(24(36)37)12-9-28(6)22(19(30)16-25)20(34)14-21-27(28,5)10-13-31(32)26(3,4)23(35)18(17-33)15-29(21,31)7;/h14-15,22H,8-13,16H2,1-7H3,(H,36,37);/q-1;+1/t22-,27+,28+,29+,30-,31+;/m0./s1
InChIKeyRKPHQIDRXMWXDQ-JKWNMLTQSA-N
XLogP3.81
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze lithium (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,14a-octahydropicen-14b-ide-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,14a-octahydropicen-14b-ide-4a-carboxylic acid?
The IUPAC name of lithium (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,14a-octahydropicen-14b-ide-4a-carboxylic acid (CID 176693240) is lithium (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,14a-octahydropicen-14b-ide-4a-carboxylic acid.
What is the SMILES notation for lithium (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,14a-octahydropicen-14b-ide-4a-carboxylic acid?
The canonical SMILES for lithium (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,14a-octahydropicen-14b-ide-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@]5(I)CC[C@]43C)[C-]2C1.[Li+].
What is the InChIKey of lithium (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,14a-octahydropicen-14b-ide-4a-carboxylic acid?
The InChIKey is RKPHQIDRXMWXDQ-JKWNMLTQSA-N. The full InChI is InChI=1S/C31H39INO4.Li/c1-25(2)8-11-30(24(36)37)12-9-28(6)22(19(30)16-25)20(34)14-21-27(28,5)10-13-31(32)26(3,4)23(35)18(17-33)15-29(21,31)7;/h14-15,22H,8-13,16H2,1-7H3,(H,36,37);/q-1;+1/t22-,27+,28+,29+,30-,31+;/m0./s1.
What are the key properties of lithium (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,14a-octahydropicen-14b-ide-4a-carboxylic acid?
lithium (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,14a-octahydropicen-14b-ide-4a-carboxylic acid has a molecular weight of 623.50 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,14a-octahydropicen-14b-ide-4a-carboxylic acid is sourced from PubChem (CID 176693240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).