methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate

C30H41NO4 — CID 88988550

IUPACmethyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate
SMILES[C-]#[N+]C1=C(O)C[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@]43C)[C@@]2(C)C1
InChIInChI=1S/C30H41NO4/c1-26(2)10-12-30(25(34)35-7)13-11-29(5)24(19(30)16-26)22(33)15-23-27(3)17-20(31-6)21(32)14-18(27)8-9-28(23,29)4/h15,18-19,24,32H,8-14,16-17H2,1-5,7H3/t18-,19-,24-,27-,28+,29+,30-/m0/s1
InChIKeyRIEJQTVFXGNBTN-WRSLLYKXSA-N
MW479.66 g/mol
LogP6.80
Rot. Bonds1

About methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate

methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate (PubChem CID 88988550) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate
PubChem CID88988550
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Namemethyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate
SMILES[C-]#[N+]C1=C(O)C[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@]43C)[C@@]2(C)C1
InChIInChI=1S/C30H41NO4/c1-26(2)10-12-30(25(34)35-7)13-11-29(5)24(19(30)16-26)22(33)15-23-27(3)17-20(31-6)21(32)14-18(27)8-9-28(23,29)4/h15,18-19,24,32H,8-14,16-17H2,1-5,7H3/t18-,19-,24-,27-,28+,29+,30-/m0/s1
InChIKeyRIEJQTVFXGNBTN-WRSLLYKXSA-N
XLogP6.80
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate with MolForge

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Related Compounds

methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 138567976
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
dimethyl (4S,4aS,6aR,6aS,6bR,8aS,12aS,14bS)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-2,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydro-1H-picene-2,8a-dicarboxylate
CID 70808184
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 10744218
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
methyl (4aS,6aR,6bS,8aR,10S,12aS,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 93077812
methyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 129460552
methyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate
CID 70808127
methyl (4aS,6aR,6bS,9R,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 126733285
[(4R,6aR,6aS,6bR,8aS,12aS,14bS)-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicen-4-yl]methyl-methoxyazanide
CID 163978114
(4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
CID 160742338
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxyimino-9-(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 126733224

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate?
The IUPAC name of methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate (CID 88988550) is methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate is [C-]#[N+]C1=C(O)C[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@]43C)[C@@]2(C)C1.
What is the InChIKey of methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate?
The InChIKey is RIEJQTVFXGNBTN-WRSLLYKXSA-N. The full InChI is InChI=1S/C30H41NO4/c1-26(2)10-12-30(25(34)35-7)13-11-29(5)24(19(30)16-26)22(33)15-23-27(3)17-20(31-6)21(32)14-18(27)8-9-28(23,29)4/h15,18-19,24,32H,8-14,16-17H2,1-5,7H3/t18-,19-,24-,27-,28+,29+,30-/m0/s1.
What are the key properties of methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate?
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate has a molecular weight of 479.66 g/mol, XLogP of 6.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate is sourced from PubChem (CID 88988550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).