CID 140592372

C32H41NO4 — CID 140592372

IUPAC—
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C]4[C]5CC(C)(C)CC[C@]5(CC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C32H41NO4/c1-27(2)11-13-32(18-24(35)36)14-12-31(7)25(19(32)16-27)21(34)15-23-29(5)17-20(33-8)26(37)28(3,4)22(29)9-10-30(23,31)6/h15,17,22H,9-14,16,18H2,1-7H3,(H,35,36)/t22-,29-,30+,31+,32+/m0/s1
InChIKeyTWXJOORYJNQEED-JDOPUXGMSA-N
MW503.68 g/mol
LogP6.95
Rot. Bonds2

About CID 140592372

CID 140592372 (PubChem CID 140592372) has the molecular formula C32H41NO4 and a molecular weight of 503.68 g/mol.

Molecular Properties

Compound NameCID 140592372
PubChem CID140592372
Molecular FormulaC32H41NO4
Molecular Weight503.68 g/mol
Exact Mass503.30
IUPAC Name—
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C]4[C]5CC(C)(C)CC[C@]5(CC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C32H41NO4/c1-27(2)11-13-32(18-24(35)36)14-12-31(7)25(19(32)16-27)21(34)15-23-29(5)17-20(33-8)26(37)28(3,4)22(29)9-10-30(23,31)6/h15,17,22H,9-14,16,18H2,1-7H3,(H,35,36)/t22-,29-,30+,31+,32+/m0/s1
InChIKeyTWXJOORYJNQEED-JDOPUXGMSA-N
XLogP6.95
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 56.95
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

CID 140592345
CID 140592345
CID 140675934
CID 140675934
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylamino)-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 59203289
(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
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)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 157197220
(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
methyl (4aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-8a-carboxylate
CID 59214818
(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 158805726
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
benzyl N-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-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]carbamate
CID 59203298

Frequently Asked Questions

What is the IUPAC name of CID 140592372?
The IUPAC name of CID 140592372 (CID 140592372) is not available.
What is the SMILES notation for CID 140592372?
The canonical SMILES for CID 140592372 is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C]4[C]5CC(C)(C)CC[C@]5(CC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of CID 140592372?
The InChIKey is TWXJOORYJNQEED-JDOPUXGMSA-N. The full InChI is InChI=1S/C32H41NO4/c1-27(2)11-13-32(18-24(35)36)14-12-31(7)25(19(32)16-27)21(34)15-23-29(5)17-20(33-8)26(37)28(3,4)22(29)9-10-30(23,31)6/h15,17,22H,9-14,16,18H2,1-7H3,(H,35,36)/t22-,29-,30+,31+,32+/m0/s1.
What are the key properties of CID 140592372?
CID 140592372 has a molecular weight of 503.68 g/mol, XLogP of 6.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140592372 is sourced from PubChem (CID 140592372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).