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

C29H37NO7 — CID 130235212

IUPAC[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1c(C)noc1C)[C@H]1[C@@H](CC3C)C1(C)C
InChIInChI=1S/C29H37NO7/c1-13-11-28-14(2)9-19-21(26(19,5)6)18(22(28)31)10-17-12-34-27(7,8)36-24(17)29(28,33)23(13)35-25(32)20-15(3)30-37-16(20)4/h10-11,14,18-19,21,23-24,33H,9,12H2,1-8H3/t14?,18-,19+,21-,23-,24+,28?,29+/m0/s1
InChIKeyNPJDQZHCCYFQAI-KPASYGNMSA-N
MW511.62 g/mol
LogP4.08
Rot. Bonds2

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

[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 130235212) has the molecular formula C29H37NO7 and a molecular weight of 511.62 g/mol. Its IUPAC name is [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID130235212
Molecular FormulaC29H37NO7
Molecular Weight511.62 g/mol
Exact Mass511.26
IUPAC Name[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1c(C)noc1C)[C@H]1[C@@H](CC3C)C1(C)C
InChIInChI=1S/C29H37NO7/c1-13-11-28-14(2)9-19-21(26(19,5)6)18(22(28)31)10-17-12-34-27(7,8)36-24(17)29(28,33)23(13)35-25(32)20-15(3)30-37-16(20)4/h10-11,14,18-19,21,23-24,33H,9,12H2,1-8H3/t14?,18-,19+,21-,23-,24+,28?,29+/m0/s1
InChIKeyNPJDQZHCCYFQAI-KPASYGNMSA-N
XLogP4.08
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 130235212) is [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is CC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1c(C)noc1C)[C@H]1[C@@H](CC3C)C1(C)C.
What is the InChIKey of [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is NPJDQZHCCYFQAI-KPASYGNMSA-N. The full InChI is InChI=1S/C29H37NO7/c1-13-11-28-14(2)9-19-21(26(19,5)6)18(22(28)31)10-17-12-34-27(7,8)36-24(17)29(28,33)23(13)35-25(32)20-15(3)30-37-16(20)4/h10-11,14,18-19,21,23-24,33H,9,12H2,1-8H3/t14?,18-,19+,21-,23-,24+,28?,29+/m0/s1.
What are the key properties of [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 130235212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).