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

C32H43NO4 — CID 59287884

IUPACmethyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-2-carboxylate
SMILES[C-]#[N+]C1=C[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)OC)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C32H43NO4/c1-27(2)23-10-11-32(7)24(30(23,5)18-21(33-8)25(27)35)22(34)16-19-20-17-29(4,26(36)37-9)13-12-28(20,3)14-15-31(19,32)6/h16,18,20,23-24H,10-15,17H2,1-7,9H3/t20-,23+,24-,28-,29+,30+,31-,32-/m1/s1
InChIKeyYJUAVKBFJMXVGP-SBWMNFPCSA-N
MW505.70 g/mol
LogP6.73
Rot. Bonds1

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

methyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-2-carboxylate (PubChem CID 59287884) has the molecular formula C32H43NO4 and a molecular weight of 505.70 g/mol. Its IUPAC name is methyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-2-carboxylate
PubChem CID59287884
Molecular FormulaC32H43NO4
Molecular Weight505.70 g/mol
Exact Mass505.32
IUPAC Namemethyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-2-carboxylate
SMILES[C-]#[N+]C1=C[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)OC)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C32H43NO4/c1-27(2)23-10-11-32(7)24(30(23,5)18-21(33-8)25(27)35)22(34)16-19-20-17-29(4,26(36)37-9)13-12-28(20,3)14-15-31(19,32)6/h16,18,20,23-24H,10-15,17H2,1-7,9H3/t20-,23+,24-,28-,29+,30+,31-,32-/m1/s1
InChIKeyYJUAVKBFJMXVGP-SBWMNFPCSA-N
XLogP6.73
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (2R,4aR,6aR,6bR,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 23798188
methyl (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 124722535
methyl (2S,4aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 5319667
methyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 10950995
methyl (2S,4aS,6aR,6aR,6bS,8aS,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 11908326
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 157457823
methane;methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 144693400
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 25180384
methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11-methylidene-13-oxo-1,3,4,5,6,6a,7,8,8a,10,12,14b-dodecahydropicene-2-carboxylate
CID 122188205
methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate
CID 71677511
methyl (1R,2R,5S,8S,10S,14R,15R,23R)-1,2,5,8,15,22,22-heptamethyl-13-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-8-carboxylate
CID 51886878
methyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate
CID 164620028

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-2-carboxylate?
The IUPAC name of methyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-2-carboxylate (CID 59287884) is methyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-2-carboxylate.
What is the SMILES notation for methyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-2-carboxylate?
The canonical SMILES for methyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-2-carboxylate is [C-]#[N+]C1=C[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)OC)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of methyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-2-carboxylate?
The InChIKey is YJUAVKBFJMXVGP-SBWMNFPCSA-N. The full InChI is InChI=1S/C32H43NO4/c1-27(2)23-10-11-32(7)24(30(23,5)18-21(33-8)25(27)35)22(34)16-19-20-17-29(4,26(36)37-9)13-12-28(20,3)14-15-31(19,32)6/h16,18,20,23-24H,10-15,17H2,1-7,9H3/t20-,23+,24-,28-,29+,30+,31-,32-/m1/s1.
What are the key properties of methyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-2-carboxylate?
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-2-carboxylate has a molecular weight of 505.70 g/mol, XLogP of 6.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-2-carboxylate is sourced from PubChem (CID 59287884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).