(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-(N-isocyano-S-methylsulfonimidoyl)-4,4,6a,6b,14b-pentamethylspiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-3,13-dione

C32H41N3O3S — CID 162698650

IUPAC(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-(N-isocyano-S-methylsulfonimidoyl)-4,4,6a,6b,14b-pentamethylspiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-3,13-dione
SMILES[C-]#[N+]N=S(C)(=O)[C@]12CCC3(CC3)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C([N+]#[C-])C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H41N3O3S/c1-27(2)23-9-10-29(4)24(28(23,3)19-21(33-6)26(27)37)17-22(36)25-20-18-31(12-13-31)14-16-32(20,15-11-30(25,29)5)39(8,38)35-34-7/h17,19-20,23,25H,9-16,18H2,1-5,8H3/t20-,23-,25-,28-,29+,30+,32+,39?/m0/s1
InChIKeyOQIRJTLQJMZIIZ-MKIIADQESA-N
MW547.77 g/mol
LogP7.00
Rot. Bonds1

About (4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-(N-isocyano-S-methylsulfonimidoyl)-4,4,6a,6b,14b-pentamethylspiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-3,13-dione

(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-(N-isocyano-S-methylsulfonimidoyl)-4,4,6a,6b,14b-pentamethylspiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-3,13-dione (PubChem CID 162698650) has the molecular formula C32H41N3O3S and a molecular weight of 547.77 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-(N-isocyano-S-methylsulfonimidoyl)-4,4,6a,6b,14b-pentamethylspiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-3,13-dione.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-(N-isocyano-S-methylsulfonimidoyl)-4,4,6a,6b,14b-pentamethylspiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-3,13-dione
PubChem CID162698650
Molecular FormulaC32H41N3O3S
Molecular Weight547.77 g/mol
Exact Mass547.29
IUPAC Name(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-(N-isocyano-S-methylsulfonimidoyl)-4,4,6a,6b,14b-pentamethylspiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-3,13-dione
SMILES[C-]#[N+]N=S(C)(=O)[C@]12CCC3(CC3)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C([N+]#[C-])C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H41N3O3S/c1-27(2)23-9-10-29(4)24(28(23,3)19-21(33-6)26(27)37)17-22(36)25-20-18-31(12-13-31)14-16-32(20,15-11-30(25,29)5)39(8,38)35-34-7/h17,19-20,23,25H,9-16,18H2,1-5,8H3/t20-,23-,25-,28-,29+,30+,32+,39?/m0/s1
InChIKeyOQIRJTLQJMZIIZ-MKIIADQESA-N
XLogP7.00
TPSA72.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.77
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-(N-isocyano-S-methylsulfonimidoyl)-4,4,6a,6b,14b-pentamethylspiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-3,13-dione with MolForge

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Related Compounds

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(N-isocyano-S-methylsulfonimidoyl)-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 162698754
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
(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-pyrrolidin-1-yl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 162698757
(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
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
(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)-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,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
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
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-(N-isocyano-S-methylsulfonimidoyl)-4,4,6a,6b,14b-pentamethylspiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-3,13-dione?
The IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-(N-isocyano-S-methylsulfonimidoyl)-4,4,6a,6b,14b-pentamethylspiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-3,13-dione (CID 162698650) is (4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-(N-isocyano-S-methylsulfonimidoyl)-4,4,6a,6b,14b-pentamethylspiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-3,13-dione.
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-(N-isocyano-S-methylsulfonimidoyl)-4,4,6a,6b,14b-pentamethylspiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-3,13-dione?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-(N-isocyano-S-methylsulfonimidoyl)-4,4,6a,6b,14b-pentamethylspiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-3,13-dione is [C-]#[N+]N=S(C)(=O)[C@]12CCC3(CC3)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C([N+]#[C-])C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-(N-isocyano-S-methylsulfonimidoyl)-4,4,6a,6b,14b-pentamethylspiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-3,13-dione?
The InChIKey is OQIRJTLQJMZIIZ-MKIIADQESA-N. The full InChI is InChI=1S/C32H41N3O3S/c1-27(2)23-9-10-29(4)24(28(23,3)19-21(33-6)26(27)37)17-22(36)25-20-18-31(12-13-31)14-16-32(20,15-11-30(25,29)5)39(8,38)35-34-7/h17,19-20,23,25H,9-16,18H2,1-5,8H3/t20-,23-,25-,28-,29+,30+,32+,39?/m0/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-(N-isocyano-S-methylsulfonimidoyl)-4,4,6a,6b,14b-pentamethylspiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-3,13-dione?
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-(N-isocyano-S-methylsulfonimidoyl)-4,4,6a,6b,14b-pentamethylspiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-3,13-dione has a molecular weight of 547.77 g/mol, XLogP of 7.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-(N-isocyano-S-methylsulfonimidoyl)-4,4,6a,6b,14b-pentamethylspiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-3,13-dione is sourced from PubChem (CID 162698650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).