CID 140675934

C35H45N3O3 — CID 140675934

IUPAC—
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C]4[C]5CC(C)(C)CC[C@]5(c5nnc(C(C)C)o5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C35H45N3O3/c1-20(2)28-37-38-29(41-28)35-15-13-30(3,4)18-21(35)26-23(39)17-25-32(7)19-22(36-10)27(40)31(5,6)24(32)11-12-33(25,8)34(26,9)14-16-35/h17,19-20,24H,11-16,18H2,1-9H3/t24-,32-,33+,34+,35-/m0/s1
InChIKeyNOXMKAXYRCPSLP-AKWKVZITSA-N
MW555.76 g/mol
LogP7.93
Rot. Bonds2

About CID 140675934

CID 140675934 (PubChem CID 140675934) has the molecular formula C35H45N3O3 and a molecular weight of 555.76 g/mol.

Molecular Properties

Compound NameCID 140675934
PubChem CID140675934
Molecular FormulaC35H45N3O3
Molecular Weight555.76 g/mol
Exact Mass555.35
IUPAC Name—
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C]4[C]5CC(C)(C)CC[C@]5(c5nnc(C(C)C)o5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C35H45N3O3/c1-20(2)28-37-38-29(41-28)35-15-13-30(3,4)18-21(35)26-23(39)17-25-32(7)19-22(36-10)27(40)31(5,6)24(32)11-12-33(25,8)34(26,9)14-16-35/h17,19-20,24H,11-16,18H2,1-9H3/t24-,32-,33+,34+,35-/m0/s1
InChIKeyNOXMKAXYRCPSLP-AKWKVZITSA-N
XLogP7.93
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.76
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 140592345
CID 140592345
CID 140592372
CID 140592372
(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,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 162698672
(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 162698680
3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione
CID 24989260
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 155791524
(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)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 155791512
(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bR)-2-isocyano-8a-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione
CID 171454338
(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-(1,3,4-oxadiazol-2-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 162698724

Frequently Asked Questions

What is the IUPAC name of CID 140675934?
The IUPAC name of CID 140675934 (CID 140675934) is not available.
What is the SMILES notation for CID 140675934?
The canonical SMILES for CID 140675934 is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C]4[C]5CC(C)(C)CC[C@]5(c5nnc(C(C)C)o5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of CID 140675934?
The InChIKey is NOXMKAXYRCPSLP-AKWKVZITSA-N. The full InChI is InChI=1S/C35H45N3O3/c1-20(2)28-37-38-29(41-28)35-15-13-30(3,4)18-21(35)26-23(39)17-25-32(7)19-22(36-10)27(40)31(5,6)24(32)11-12-33(25,8)34(26,9)14-16-35/h17,19-20,24H,11-16,18H2,1-9H3/t24-,32-,33+,34+,35-/m0/s1.
What are the key properties of CID 140675934?
CID 140675934 has a molecular weight of 555.76 g/mol, XLogP of 7.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140675934 is sourced from PubChem (CID 140675934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).