(3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one

C34H54O9 — CID 11124887

IUPAC(3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one
SMILESCC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)/C=C/[C@@H]1C
InChIInChI=1S/C34H54O9/c1-23(2)34-25(4)15-16-26(35)17-27(36)18-28(37)19-29(38)20-30(39)21-31(40)22-32(41)24(3)13-11-9-7-5-6-8-10-12-14-33(42)43-34/h5-16,23-32,34-41H,17-22H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,16-15+/t24-,25-,26-,27-,28+,29-,30+,31+,32+,34-/m0/s1
InChIKeyTWLSSYLEUORHPQ-PSSLNRCTSA-N
MW606.80 g/mol
LogP3.04
Rot. Bonds1

About (3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one

(3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one (PubChem CID 11124887) has the molecular formula C34H54O9 and a molecular weight of 606.80 g/mol. Its IUPAC name is (3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one
PubChem CID11124887
Molecular FormulaC34H54O9
Molecular Weight606.80 g/mol
Exact Mass606.38
IUPAC Name(3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one
SMILESCC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)/C=C/[C@@H]1C
InChIInChI=1S/C34H54O9/c1-23(2)34-25(4)15-16-26(35)17-27(36)18-28(37)19-29(38)20-30(39)21-31(40)22-32(41)24(3)13-11-9-7-5-6-8-10-12-14-33(42)43-34/h5-16,23-32,34-41H,17-22H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,16-15+/t24-,25-,26-,27-,28+,29-,30+,31+,32+,34-/m0/s1
InChIKeyTWLSSYLEUORHPQ-PSSLNRCTSA-N
XLogP3.04
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 53.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one?
The IUPAC name of (3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one (CID 11124887) is (3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one.
What is the SMILES notation for (3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one?
The canonical SMILES for (3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one is CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)/C=C/[C@@H]1C.
What is the InChIKey of (3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one?
The InChIKey is TWLSSYLEUORHPQ-PSSLNRCTSA-N. The full InChI is InChI=1S/C34H54O9/c1-23(2)34-25(4)15-16-26(35)17-27(36)18-28(37)19-29(38)20-30(39)21-31(40)22-32(41)24(3)13-11-9-7-5-6-8-10-12-14-33(42)43-34/h5-16,23-32,34-41H,17-22H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,16-15+/t24-,25-,26-,27-,28+,29-,30+,31+,32+,34-/m0/s1.
What are the key properties of (3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one?
(3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one has a molecular weight of 606.80 g/mol, XLogP of 3.04, 1 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one is sourced from PubChem (CID 11124887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).