(4aR,6aR,6aS,6bR,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione

C31H45NO2 — CID 158285776

IUPAC(4aR,6aR,6aS,6bR,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione
SMILES[C-]#[N+]C1C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C31H45NO2/c1-26(2)12-13-28(5)14-15-31(8)24(19(28)17-26)21(33)16-23-29(6)18-20(32-9)25(34)27(3,4)22(29)10-11-30(23,31)7/h16,19-20,22,24H,10-15,17-18H2,1-8H3/t19-,20?,22-,24-,28+,29-,30+,31+/m0/s1
InChIKeyXBKKONBQGOODBF-FYDAYVCWSA-N
MW463.71 g/mol
LogP7.45
Rot. Bonds

About (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione

(4aR,6aR,6aS,6bR,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione (PubChem CID 158285776) has the molecular formula C31H45NO2 and a molecular weight of 463.71 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione
PubChem CID158285776
Molecular FormulaC31H45NO2
Molecular Weight463.71 g/mol
Exact Mass463.35
IUPAC Name(4aR,6aR,6aS,6bR,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione
SMILES[C-]#[N+]C1C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C31H45NO2/c1-26(2)12-13-28(5)14-15-31(8)24(19(28)17-26)21(33)16-23-29(6)18-20(32-9)25(34)27(3,4)22(29)10-11-30(23,31)7/h16,19-20,22,24H,10-15,17-18H2,1-8H3/t19-,20?,22-,24-,28+,29-,30+,31+/m0/s1
InChIKeyXBKKONBQGOODBF-FYDAYVCWSA-N
XLogP7.45
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione with MolForge

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Related Compounds

(4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde
CID 123530548
(1S,2R,5R,10S,11R,15S,21R)-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosa-13,16(18)-diene-12,19-dione
CID 135334228
(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,6aR,6bS,8aS,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-14-oxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
CID 88988450
(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,14bS)-3-hydroxy-8a-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
CID 155791528
(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,14bS)-8a-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
CID 155791491
(6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid
CID 59975547
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
CID 155791510
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
methyl (4aS,6aR,6bS,11Z,12aS,14aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 163594809

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione?
The IUPAC name of (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione (CID 158285776) is (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione.
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione is [C-]#[N+]C1C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)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,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione?
The InChIKey is XBKKONBQGOODBF-FYDAYVCWSA-N. The full InChI is InChI=1S/C31H45NO2/c1-26(2)12-13-28(5)14-15-31(8)24(19(28)17-26)21(33)16-23-29(6)18-20(32-9)25(34)27(3,4)22(29)10-11-30(23,31)7/h16,19-20,22,24H,10-15,17-18H2,1-8H3/t19-,20?,22-,24-,28+,29-,30+,31+/m0/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione?
(4aR,6aR,6aS,6bR,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione has a molecular weight of 463.71 g/mol, XLogP of 7.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione is sourced from PubChem (CID 158285776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).