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

C31H43NO5 — CID 169018130

IUPACmethyl (4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9,10-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,4a,5,6,7,8,8a,12,14a,14b-dodecahydropicene-4-carboxylate
SMILES[C-]#[N+]C1=C(O)[C@](C)(O)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5CC(C)(C)C[C@@H](C(=O)OC)C5CC[C@]43C)[C@@]2(C)C1
InChIInChI=1S/C31H43NO5/c1-27(2)14-18-17(19(15-27)26(35)37-8)9-11-30(5)24(18)21(33)13-23-28(3)16-20(32-7)25(34)31(6,36)22(28)10-12-29(23,30)4/h13,17-19,22,24,34,36H,9-12,14-16H2,1-6,8H3/t17?,18-,19-,22-,24+,28+,29-,30-,31-/m1/s1
InChIKeyHBPGVYIPRXTAFA-CHPUURSWSA-N
MW509.69 g/mol
LogP6.02
Rot. Bonds1

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

methyl (4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9,10-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,4a,5,6,7,8,8a,12,14a,14b-dodecahydropicene-4-carboxylate (PubChem CID 169018130) has the molecular formula C31H43NO5 and a molecular weight of 509.69 g/mol. Its IUPAC name is methyl (4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9,10-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,4a,5,6,7,8,8a,12,14a,14b-dodecahydropicene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9,10-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,4a,5,6,7,8,8a,12,14a,14b-dodecahydropicene-4-carboxylate
PubChem CID169018130
Molecular FormulaC31H43NO5
Molecular Weight509.69 g/mol
Exact Mass509.31
IUPAC Namemethyl (4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9,10-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,4a,5,6,7,8,8a,12,14a,14b-dodecahydropicene-4-carboxylate
SMILES[C-]#[N+]C1=C(O)[C@](C)(O)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5CC(C)(C)C[C@@H](C(=O)OC)C5CC[C@]43C)[C@@]2(C)C1
InChIInChI=1S/C31H43NO5/c1-27(2)14-18-17(19(15-27)26(35)37-8)9-11-30(5)24(18)21(33)13-23-28(3)16-20(32-7)25(34)31(6,36)22(28)10-12-29(23,30)4/h13,17-19,22,24,34,36H,9-12,14-16H2,1-6,8H3/t17?,18-,19-,22-,24+,28+,29-,30-,31-/m1/s1
InChIKeyHBPGVYIPRXTAFA-CHPUURSWSA-N
XLogP6.02
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (1S,2R,6R,10R,11R,15S,22S)-22-formyloxy-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-6-carboxylate
CID 170137038
methyl (1S,2R,6R,10R,11R,15S,22S,23R)-22-(2-hydroxyethyl)-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-6-carboxylate
CID 169018125
methyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-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-6-carboxylate
CID 170137069
(4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-N-ethyl-9-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide
CID 169018161
methyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate
CID 171454283
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
(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
(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,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
(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
methyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate
CID 170137068
methyl (6aR,6bS)-11-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10,14-dioxo-1,3,4,4a,5,6,7,8,8a,11,14a,14b-dodecahydropicene-5-carboxylate
CID 91040646

Frequently Asked Questions

What is the IUPAC name of methyl (4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9,10-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,4a,5,6,7,8,8a,12,14a,14b-dodecahydropicene-4-carboxylate?
The IUPAC name of methyl (4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9,10-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,4a,5,6,7,8,8a,12,14a,14b-dodecahydropicene-4-carboxylate (CID 169018130) is methyl (4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9,10-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,4a,5,6,7,8,8a,12,14a,14b-dodecahydropicene-4-carboxylate.
What is the SMILES notation for methyl (4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9,10-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,4a,5,6,7,8,8a,12,14a,14b-dodecahydropicene-4-carboxylate?
The canonical SMILES for methyl (4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9,10-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,4a,5,6,7,8,8a,12,14a,14b-dodecahydropicene-4-carboxylate is [C-]#[N+]C1=C(O)[C@](C)(O)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5CC(C)(C)C[C@@H](C(=O)OC)C5CC[C@]43C)[C@@]2(C)C1.
What is the InChIKey of methyl (4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9,10-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,4a,5,6,7,8,8a,12,14a,14b-dodecahydropicene-4-carboxylate?
The InChIKey is HBPGVYIPRXTAFA-CHPUURSWSA-N. The full InChI is InChI=1S/C31H43NO5/c1-27(2)14-18-17(19(15-27)26(35)37-8)9-11-30(5)24(18)21(33)13-23-28(3)16-20(32-7)25(34)31(6,36)22(28)10-12-29(23,30)4/h13,17-19,22,24,34,36H,9-12,14-16H2,1-6,8H3/t17?,18-,19-,22-,24+,28+,29-,30-,31-/m1/s1.
What are the key properties of methyl (4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9,10-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,4a,5,6,7,8,8a,12,14a,14b-dodecahydropicene-4-carboxylate?
methyl (4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9,10-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,4a,5,6,7,8,8a,12,14a,14b-dodecahydropicene-4-carboxylate has a molecular weight of 509.69 g/mol, XLogP of 6.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9,10-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,4a,5,6,7,8,8a,12,14a,14b-dodecahydropicene-4-carboxylate is sourced from PubChem (CID 169018130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).