(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-amino-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(2S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carbonyl azide

C61H82N6O5 — CID 163972718

IUPAC(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-amino-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(2S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carbonyl azide
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5C[C@@](C)(C(=O)N=[N+]=[N-])CC[C@]5(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]5C[C@@](C)(N)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C31H40N4O3.C30H42N2O2/c1-26(2)21-9-10-30(6)22(29(21,5)17-19(33-8)24(26)37)15-20(36)23-18-16-28(4,25(38)34-35-32)12-11-27(18,3)13-14-31(23,30)7;1-25(2)21-9-10-29(6)22(28(21,5)17-19(32-8)24(25)34)15-20(33)23-18-16-27(4,31)13-11-26(18,3)12-14-30(23,29)7/h15,17-18,21,23H,9-14,16H2,1-7H3;15,17-18,21,23H,9-14,16,31H2,1-7H3/t18-,21-,23-,27+,28-,29-,30+,31+;18-,21-,23-,26+,27-,28-,29+,30+/m00/s1
InChIKeySRKVOTSEBGWFJI-SKDPIGCISA-N
MW979.36 g/mol
LogP13.67
Rot. Bonds1

About (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-amino-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(2S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carbonyl azide

(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-amino-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(2S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carbonyl azide (PubChem CID 163972718) has the molecular formula C61H82N6O5 and a molecular weight of 979.36 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-amino-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(2S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carbonyl azide.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-amino-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(2S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carbonyl azide
PubChem CID163972718
Molecular FormulaC61H82N6O5
Molecular Weight979.36 g/mol
Exact Mass978.63
IUPAC Name(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-amino-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(2S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carbonyl azide
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5C[C@@](C)(C(=O)N=[N+]=[N-])CC[C@]5(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]5C[C@@](C)(N)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C31H40N4O3.C30H42N2O2/c1-26(2)21-9-10-30(6)22(29(21,5)17-19(33-8)24(26)37)15-20(36)23-18-16-28(4,25(38)34-35-32)12-11-27(18,3)13-14-31(23,30)7;1-25(2)21-9-10-29(6)22(28(21,5)17-19(32-8)24(25)34)15-20(33)23-18-16-27(4,31)13-11-26(18,3)12-14-30(23,29)7/h15,17-18,21,23H,9-14,16H2,1-7H3;15,17-18,21,23H,9-14,16,31H2,1-7H3/t18-,21-,23-,27+,28-,29-,30+,31+;18-,21-,23-,26+,27-,28-,29+,30+/m00/s1
InChIKeySRKVOTSEBGWFJI-SKDPIGCISA-N
XLogP13.67
TPSA168.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.36
LogP ≤ 513.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-amino-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(2S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carbonyl azide with MolForge

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Related Compounds

(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-(2-aminoacetyl)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 163612139
(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-pyrrolidin-1-yl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 162698757
(4aR,6aS,6bR,8aS,11S,12aS,14bS)-11-amino-4,4,6a,6b,8a,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 146506119
(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
(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
(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,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
(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
(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bR)-8a-hydroxy-2-isocyano-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 171454383
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
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

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-amino-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(2S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carbonyl azide?
The IUPAC name of (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-amino-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(2S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carbonyl azide (CID 163972718) is (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-amino-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(2S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carbonyl azide.
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-amino-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(2S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carbonyl azide?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-amino-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(2S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carbonyl azide is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5C[C@@](C)(C(=O)N=[N+]=[N-])CC[C@]5(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]5C[C@@](C)(N)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-amino-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(2S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carbonyl azide?
The InChIKey is SRKVOTSEBGWFJI-SKDPIGCISA-N. The full InChI is InChI=1S/C31H40N4O3.C30H42N2O2/c1-26(2)21-9-10-30(6)22(29(21,5)17-19(33-8)24(26)37)15-20(36)23-18-16-28(4,25(38)34-35-32)12-11-27(18,3)13-14-31(23,30)7;1-25(2)21-9-10-29(6)22(28(21,5)17-19(32-8)24(25)34)15-20(33)23-18-16-27(4,31)13-11-26(18,3)12-14-30(23,29)7/h15,17-18,21,23H,9-14,16H2,1-7H3;15,17-18,21,23H,9-14,16,31H2,1-7H3/t18-,21-,23-,27+,28-,29-,30+,31+;18-,21-,23-,26+,27-,28-,29+,30+/m00/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-amino-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(2S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carbonyl azide?
(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-amino-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(2S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carbonyl azide has a molecular weight of 979.36 g/mol, XLogP of 13.67, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-amino-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(2S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carbonyl azide is sourced from PubChem (CID 163972718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).