[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate

C29H43NO6 — CID 130235270

IUPAC[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate
SMILESCC1=C[C@]23C(O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@@H]1OC(=O)N1CCCCC1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C29H43NO6/c1-16-14-28-17(2)12-20-21(26(20,3)4)19(22(28)31)13-18-15-34-27(5,6)36-24(18)29(28,33)23(16)35-25(32)30-10-8-7-9-11-30/h13-14,17,19-24,31,33H,7-12,15H2,1-6H3/t17-,19+,20-,21+,22?,23-,24-,28+,29-/m1/s1
InChIKeyGCJOFHJVIORGDO-GMEQVWAISA-N
MW501.66 g/mol
LogP4.04
Rot. Bonds1

About [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate

[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate (PubChem CID 130235270) has the molecular formula C29H43NO6 and a molecular weight of 501.66 g/mol. Its IUPAC name is [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate
PubChem CID130235270
Molecular FormulaC29H43NO6
Molecular Weight501.66 g/mol
Exact Mass501.31
IUPAC Name[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate
SMILESCC1=C[C@]23C(O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@@H]1OC(=O)N1CCCCC1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C29H43NO6/c1-16-14-28-17(2)12-20-21(26(20,3)4)19(22(28)31)13-18-15-34-27(5,6)36-24(18)29(28,33)23(16)35-25(32)30-10-8-7-9-11-30/h13-14,17,19-24,31,33H,7-12,15H2,1-6H3/t17-,19+,20-,21+,22?,23-,24-,28+,29-/m1/s1
InChIKeyGCJOFHJVIORGDO-GMEQVWAISA-N
XLogP4.04
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate?
The IUPAC name of [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate (CID 130235270) is [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate.
What is the SMILES notation for [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate?
The canonical SMILES for [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate is CC1=C[C@]23C(O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@@H]1OC(=O)N1CCCCC1)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate?
The InChIKey is GCJOFHJVIORGDO-GMEQVWAISA-N. The full InChI is InChI=1S/C29H43NO6/c1-16-14-28-17(2)12-20-21(26(20,3)4)19(22(28)31)13-18-15-34-27(5,6)36-24(18)29(28,33)23(16)35-25(32)30-10-8-7-9-11-30/h13-14,17,19-24,31,33H,7-12,15H2,1-6H3/t17-,19+,20-,21+,22?,23-,24-,28+,29-/m1/s1.
What are the key properties of [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate?
[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate has a molecular weight of 501.66 g/mol, XLogP of 4.04, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate is sourced from PubChem (CID 130235270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).