methyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane

C32H45NO5 — CID 159266665

IUPACmethyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane
SMILES[3H]C.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C31H41NO5.CH4/c1-18-19-9-10-28(5)21(27(19,4)16-20(32-7)24(18)34)15-23(33)31(36)22-17-26(2,3)11-13-30(22,25(35)37-8)14-12-29(28,31)6;/h15-16,18-19,22,36H,9-14,17H2,1-6,8H3;1H4/t18-,19-,22+,27-,28+,29-,30-,31+;/m0./s1/i;1T
InChIKeyKXEQZWXJIWNFBU-WGQJGUBNSA-N
MW525.72 g/mol
LogP6.09
Rot. Bonds1

About methyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane

methyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane (PubChem CID 159266665) has the molecular formula C32H45NO5 and a molecular weight of 525.72 g/mol. Its IUPAC name is methyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane.

Molecular Properties

Compound Namemethyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane
PubChem CID159266665
Molecular FormulaC32H45NO5
Molecular Weight525.72 g/mol
Exact Mass525.34
IUPAC Namemethyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane
SMILES[3H]C.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C31H41NO5.CH4/c1-18-19-9-10-28(5)21(27(19,4)16-20(32-7)24(18)34)15-23(33)31(36)22-17-26(2,3)11-13-30(22,25(35)37-8)14-12-29(28,31)6;/h15-16,18-19,22,36H,9-14,17H2,1-6,8H3;1H4/t18-,19-,22+,27-,28+,29-,30-,31+;/m0./s1/i;1T
InChIKeyKXEQZWXJIWNFBU-WGQJGUBNSA-N
XLogP6.09
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
ethyl (4aS,6aS,6bR,8aS,9S,12aS,14aS,14bR)-10,14a-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,7,8,8a,9,12,14b-decahydro-1H-picene-4a-carboxylate
CID 88988517
acetyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 88988462
(4S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,6a,6b,8a,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione
CID 88988309
methyl (4aS,6aS,6bR,8aR,9S,14aS)-11-cyano-14a-hydroxy-2,2,6a,6b,9-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,12a,14b-decahydro-1H-picene-4a-carboxylate
CID 138568072
(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-amino-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione
CID 88988390
(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
[(Z)-(1-amino-2,2-difluoroethylidene)amino] (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 155791493
3-[(4aR,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propanoic acid
CID 88988427
(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-isocyanato-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione
CID 88988388
methyl (4aS,6aR,6bS,9R,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 126733285
methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-11-isocyano-9-(methoxymethoxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 59203413

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane?
The IUPAC name of methyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane (CID 159266665) is methyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane.
What is the SMILES notation for methyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane?
The canonical SMILES for methyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane is [3H]C.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of methyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane?
The InChIKey is KXEQZWXJIWNFBU-WGQJGUBNSA-N. The full InChI is InChI=1S/C31H41NO5.CH4/c1-18-19-9-10-28(5)21(27(19,4)16-20(32-7)24(18)34)15-23(33)31(36)22-17-26(2,3)11-13-30(22,25(35)37-8)14-12-29(28,31)6;/h15-16,18-19,22,36H,9-14,17H2,1-6,8H3;1H4/t18-,19-,22+,27-,28+,29-,30-,31+;/m0./s1/i;1T.
What are the key properties of methyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane?
methyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane has a molecular weight of 525.72 g/mol, XLogP of 6.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane is sourced from PubChem (CID 159266665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).