(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide

C65H90N4O7 — CID 161005283

IUPAC(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)N(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NOC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C33H46N2O3.C32H44N2O4/c1-28(2)13-15-33(27(38)35(9)10)16-14-32(7)25(20(33)18-28)22(36)17-24-30(5)19-21(34-8)26(37)29(3,4)23(30)11-12-31(24,32)6;1-27(2)12-14-32(26(37)34-38-9)15-13-31(7)24(19(32)17-27)21(35)16-23-29(5)18-20(33-8)25(36)28(3,4)22(29)10-11-30(23,31)6/h17,19-20,23,25H,11-16,18H2,1-7,9-10H3;16,18-19,22,24H,10-15,17H2,1-7,9H3,(H,34,37)/t20-,23-,25-,30-,31+,32+,33-;19-,22-,24-,29-,30+,31+,32-/m00/s1
InChIKeyTWKOIZMWKUWSRB-AGHMKJMFSA-N
MW1039.46 g/mol
LogP12.88
Rot. Bonds3

About (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide

(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide (PubChem CID 161005283) has the molecular formula C65H90N4O7 and a molecular weight of 1039.46 g/mol. Its IUPAC name is (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide.

Molecular Properties

Compound Name(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
PubChem CID161005283
Molecular FormulaC65H90N4O7
Molecular Weight1039.46 g/mol
Exact Mass1038.68
IUPAC Name(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)N(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NOC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C33H46N2O3.C32H44N2O4/c1-28(2)13-15-33(27(38)35(9)10)16-14-32(7)25(20(33)18-28)22(36)17-24-30(5)19-21(34-8)26(37)29(3,4)23(30)11-12-31(24,32)6;1-27(2)12-14-32(26(37)34-38-9)15-13-31(7)24(19(32)17-27)21(35)16-23-29(5)18-20(33-8)25(36)28(3,4)22(29)10-11-30(23,31)6/h17,19-20,23,25H,11-16,18H2,1-7,9-10H3;16,18-19,22,24H,10-15,17H2,1-7,9H3,(H,34,37)/t20-,23-,25-,30-,31+,32+,33-;19-,22-,24-,29-,30+,31+,32-/m00/s1
InChIKeyTWKOIZMWKUWSRB-AGHMKJMFSA-N
XLogP12.88
TPSA135.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.46
LogP ≤ 512.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide with MolForge

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Related Compounds

(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)-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
[(Z)-[1-amino-2-[(2-methylpropan-2-yl)oxy]ethylidene]amino] (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-decahydropicene-4a-carboxylate
CID 155791551
(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
[[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] (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-decahydropicene-4a-carboxylate
CID 159009000
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
(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
(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
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]ethanesulfonamide
CID 123357179
8a-(4-acetylimidazole-1-carbonyl)-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 161180286
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 (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide?
The IUPAC name of (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide (CID 161005283) is (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide.
What is the SMILES notation for (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide?
The canonical SMILES for (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)N(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NOC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide?
The InChIKey is TWKOIZMWKUWSRB-AGHMKJMFSA-N. The full InChI is InChI=1S/C33H46N2O3.C32H44N2O4/c1-28(2)13-15-33(27(38)35(9)10)16-14-32(7)25(20(33)18-28)22(36)17-24-30(5)19-21(34-8)26(37)29(3,4)23(30)11-12-31(24,32)6;1-27(2)12-14-32(26(37)34-38-9)15-13-31(7)24(19(32)17-27)21(35)16-23-29(5)18-20(33-8)25(36)28(3,4)22(29)10-11-30(23,31)6/h17,19-20,23,25H,11-16,18H2,1-7,9-10H3;16,18-19,22,24H,10-15,17H2,1-7,9H3,(H,34,37)/t20-,23-,25-,30-,31+,32+,33-;19-,22-,24-,29-,30+,31+,32-/m00/s1.
What are the key properties of (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide?
(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide has a molecular weight of 1039.46 g/mol, XLogP of 12.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide is sourced from PubChem (CID 161005283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).