[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1H-indole-7-carboxylate

C29H33NO6 — CID 57410987

IUPAC[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1H-indole-7-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1cccc2cc[nH]c12)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C29H33NO6/c1-14-12-28-15(2)10-20-21(27(20,3)4)19(24(28)33)11-17(13-31)23(32)29(28,35)25(14)36-26(34)18-7-5-6-16-8-9-30-22(16)18/h5-9,11-12,15,19-21,23,25,30-32,35H,10,13H2,1-4H3/t15-,19+,20-,21+,23-,25+,28+,29+/m1/s1
InChIKeyJSRNSYJSWVRROG-DJANREAJSA-N
MW491.58 g/mol
LogP3.16
Rot. Bonds3

About [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1H-indole-7-carboxylate

[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1H-indole-7-carboxylate (PubChem CID 57410987) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1H-indole-7-carboxylate.

Molecular Properties

Compound Name[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1H-indole-7-carboxylate
PubChem CID57410987
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1H-indole-7-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1cccc2cc[nH]c12)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C29H33NO6/c1-14-12-28-15(2)10-20-21(27(20,3)4)19(24(28)33)11-17(13-31)23(32)29(28,35)25(14)36-26(34)18-7-5-6-16-8-9-30-22(16)18/h5-9,11-12,15,19-21,23,25,30-32,35H,10,13H2,1-4H3/t15-,19+,20-,21+,23-,25+,28+,29+/m1/s1
InChIKeyJSRNSYJSWVRROG-DJANREAJSA-N
XLogP3.16
TPSA119.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1H-indole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1H-indole-7-carboxylate?
The IUPAC name of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1H-indole-7-carboxylate (CID 57410987) is [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1H-indole-7-carboxylate.
What is the SMILES notation for [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1H-indole-7-carboxylate?
The canonical SMILES for [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1H-indole-7-carboxylate is CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1cccc2cc[nH]c12)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1H-indole-7-carboxylate?
The InChIKey is JSRNSYJSWVRROG-DJANREAJSA-N. The full InChI is InChI=1S/C29H33NO6/c1-14-12-28-15(2)10-20-21(27(20,3)4)19(24(28)33)11-17(13-31)23(32)29(28,35)25(14)36-26(34)18-7-5-6-16-8-9-30-22(16)18/h5-9,11-12,15,19-21,23,25,30-32,35H,10,13H2,1-4H3/t15-,19+,20-,21+,23-,25+,28+,29+/m1/s1.
What are the key properties of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1H-indole-7-carboxylate?
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1H-indole-7-carboxylate has a molecular weight of 491.58 g/mol, XLogP of 3.16, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1H-indole-7-carboxylate is sourced from PubChem (CID 57410987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).