2-[(3S,4aS,7aS,8S,10aR,10bS)-7,7a,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-azuleno[5,4-b]pyran-3-yl]propan-2-ol

C33H47NO2 — CID 10323262

IUPAC2-[(3S,4aS,7aS,8S,10aR,10bS)-7,7a,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-azuleno[5,4-b]pyran-3-yl]propan-2-ol
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](C(C)(C)O)O[C@H]3CC=C(C)[C@@]12C
InChIInChI=1S/C33H47NO2/c1-9-30(3,4)29-24(23-12-10-11-13-25(23)34-29)20-22-15-16-26-32(7)19-18-27(31(5,6)35)36-28(32)17-14-21(2)33(22,26)8/h9-14,22,26-28,34-35H,1,15-20H2,2-8H3/t22-,26-,27-,28-,32-,33-/m0/s1
InChIKeyAHUPTCAANZMABA-AFWSAFCKSA-N
MW489.74 g/mol
LogP7.88
Rot. Bonds5

About 2-[(3S,4aS,7aS,8S,10aR,10bS)-7,7a,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-azuleno[5,4-b]pyran-3-yl]propan-2-ol

2-[(3S,4aS,7aS,8S,10aR,10bS)-7,7a,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-azuleno[5,4-b]pyran-3-yl]propan-2-ol (PubChem CID 10323262) has the molecular formula C33H47NO2 and a molecular weight of 489.74 g/mol. Its IUPAC name is 2-[(3S,4aS,7aS,8S,10aR,10bS)-7,7a,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-azuleno[5,4-b]pyran-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(3S,4aS,7aS,8S,10aR,10bS)-7,7a,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-azuleno[5,4-b]pyran-3-yl]propan-2-ol
PubChem CID10323262
Molecular FormulaC33H47NO2
Molecular Weight489.74 g/mol
Exact Mass489.36
IUPAC Name2-[(3S,4aS,7aS,8S,10aR,10bS)-7,7a,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-azuleno[5,4-b]pyran-3-yl]propan-2-ol
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](C(C)(C)O)O[C@H]3CC=C(C)[C@@]12C
InChIInChI=1S/C33H47NO2/c1-9-30(3,4)29-24(23-12-10-11-13-25(23)34-29)20-22-15-16-26-32(7)19-18-27(31(5,6)35)36-28(32)17-14-21(2)33(22,26)8/h9-14,22,26-28,34-35H,1,15-20H2,2-8H3/t22-,26-,27-,28-,32-,33-/m0/s1
InChIKeyAHUPTCAANZMABA-AFWSAFCKSA-N
XLogP7.88
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.74
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3S,4aS,7aS,8S,10aR,10bS)-7,7a,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-azuleno[5,4-b]pyran-3-yl]propan-2-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4aS,7aS,8S,10aR,10bS)-7,7a,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-azuleno[5,4-b]pyran-3-yl]propan-2-ol?
The IUPAC name of 2-[(3S,4aS,7aS,8S,10aR,10bS)-7,7a,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-azuleno[5,4-b]pyran-3-yl]propan-2-ol (CID 10323262) is 2-[(3S,4aS,7aS,8S,10aR,10bS)-7,7a,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-azuleno[5,4-b]pyran-3-yl]propan-2-ol.
What is the SMILES notation for 2-[(3S,4aS,7aS,8S,10aR,10bS)-7,7a,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-azuleno[5,4-b]pyran-3-yl]propan-2-ol?
The canonical SMILES for 2-[(3S,4aS,7aS,8S,10aR,10bS)-7,7a,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-azuleno[5,4-b]pyran-3-yl]propan-2-ol is C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](C(C)(C)O)O[C@H]3CC=C(C)[C@@]12C.
What is the InChIKey of 2-[(3S,4aS,7aS,8S,10aR,10bS)-7,7a,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-azuleno[5,4-b]pyran-3-yl]propan-2-ol?
The InChIKey is AHUPTCAANZMABA-AFWSAFCKSA-N. The full InChI is InChI=1S/C33H47NO2/c1-9-30(3,4)29-24(23-12-10-11-13-25(23)34-29)20-22-15-16-26-32(7)19-18-27(31(5,6)35)36-28(32)17-14-21(2)33(22,26)8/h9-14,22,26-28,34-35H,1,15-20H2,2-8H3/t22-,26-,27-,28-,32-,33-/m0/s1.
What are the key properties of 2-[(3S,4aS,7aS,8S,10aR,10bS)-7,7a,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-azuleno[5,4-b]pyran-3-yl]propan-2-ol?
2-[(3S,4aS,7aS,8S,10aR,10bS)-7,7a,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-azuleno[5,4-b]pyran-3-yl]propan-2-ol has a molecular weight of 489.74 g/mol, XLogP of 7.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4aS,7aS,8S,10aR,10bS)-7,7a,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-azuleno[5,4-b]pyran-3-yl]propan-2-ol is sourced from PubChem (CID 10323262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).