CID 140592345

C31H39NO4 — CID 140592345

IUPAC—
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C]4[C]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C31H39NO4/c1-26(2)11-13-31(25(35)36)14-12-30(7)23(18(31)16-26)20(33)15-22-28(5)17-19(32-8)24(34)27(3,4)21(28)9-10-29(22,30)6/h15,17,21H,9-14,16H2,1-7H3,(H,35,36)/t21-,28-,29+,30+,31-/m0/s1
InChIKeyZMRAIARCUGATDK-DLDSFRCWSA-N
MW489.66 g/mol
LogP6.56
Rot. Bonds1

About CID 140592345

CID 140592345 (PubChem CID 140592345) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol.

Molecular Properties

Compound NameCID 140592345
PubChem CID140592345
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Name—
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C]4[C]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C31H39NO4/c1-26(2)11-13-31(25(35)36)14-12-30(7)23(18(31)16-26)20(33)15-22-28(5)17-19(32-8)24(34)27(3,4)21(28)9-10-29(22,30)6/h15,17,21H,9-14,16H2,1-7H3,(H,35,36)/t21-,28-,29+,30+,31-/m0/s1
InChIKeyZMRAIARCUGATDK-DLDSFRCWSA-N
XLogP6.56
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 59203289
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CID 59214818
methyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate
CID 162698768
(4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione
CID 163440394
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(cyclopropylmethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 157221092
(4aR,6aR,6aS,6bR,12aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,6a,7,8,8a,9,10,12,12a-decahydro-4aH-picene-3,13-dione
CID 160618122
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-isocyanato-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203254
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CID 158805726
N-[(4aS,6aR,6bS,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2,2-trifluoroacetamide
CID 123382653
1-[(4aS,6aR,6bS,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-3-ethylurea
CID 123246412

Frequently Asked Questions

What is the IUPAC name of CID 140592345?
The IUPAC name of CID 140592345 (CID 140592345) is not available.
What is the SMILES notation for CID 140592345?
The canonical SMILES for CID 140592345 is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C]4[C]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of CID 140592345?
The InChIKey is ZMRAIARCUGATDK-DLDSFRCWSA-N. The full InChI is InChI=1S/C31H39NO4/c1-26(2)11-13-31(25(35)36)14-12-30(7)23(18(31)16-26)20(33)15-22-28(5)17-19(32-8)24(34)27(3,4)21(28)9-10-29(22,30)6/h15,17,21H,9-14,16H2,1-7H3,(H,35,36)/t21-,28-,29+,30+,31-/m0/s1.
What are the key properties of CID 140592345?
CID 140592345 has a molecular weight of 489.66 g/mol, XLogP of 6.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140592345 is sourced from PubChem (CID 140592345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).