(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

C30H38N2O3 — CID 88988388

IUPAC(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
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(N=C=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C30H38N2O3/c1-18-19-8-9-28(5)23(27(19,4)16-21(31-7)25(18)35)14-22(34)24-20-15-26(2,3)10-12-30(20,32-17-33)13-11-29(24,28)6/h14,16,18-20,24H,8-13,15H2,1-6H3/t18-,19-,20-,24-,27-,28+,29+,30-/m0/s1
InChIKeyHUIWBZNVZYBTOY-VXZIHHBCSA-N
MW474.65 g/mol
LogP6.26
Rot. Bonds1

About (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

(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 (PubChem CID 88988388) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88988388
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC Name(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
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(N=C=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C30H38N2O3/c1-18-19-8-9-28(5)23(27(19,4)16-21(31-7)25(18)35)14-22(34)24-20-15-26(2,3)10-12-30(20,32-17-33)13-11-29(24,28)6/h14,16,18-20,24H,8-13,15H2,1-6H3/t18-,19-,20-,24-,27-,28+,29+,30-/m0/s1
InChIKeyHUIWBZNVZYBTOY-VXZIHHBCSA-N
XLogP6.26
TPSA67.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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
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
[(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
(4aR,6aS,6aS,6bR,8aS,14bS)-8a-isocyanato-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 134527076
(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
1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-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]-3-methylurea
CID 166849040
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylphosphorylmethyl)-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 162698755
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(N=C=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (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?
The InChIKey is HUIWBZNVZYBTOY-VXZIHHBCSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-18-19-8-9-28(5)23(27(19,4)16-21(31-7)25(18)35)14-22(34)24-20-15-26(2,3)10-12-30(20,32-17-33)13-11-29(24,28)6/h14,16,18-20,24H,8-13,15H2,1-6H3/t18-,19-,20-,24-,27-,28+,29+,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.65 g/mol, XLogP of 6.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88988388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).