(2R,3S)-2-[(1E,3Z,5R,7Z,9Z,11S,13S,14R,15S,17Z)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one

C32H48O5 — CID 163056862

IUPAC(2R,3S)-2-[(1E,3Z,5R,7Z,9Z,11S,13S,14R,15S,17Z)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one
SMILESCC(/C=C\C[C@@H](C)/C=C(C)\C=C\[C@H]1OC(=O)C=C[C@@H]1C)=C/[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\CO
InChIInChI=1S/C32H48O5/c1-21(18-23(3)12-14-29-25(5)13-15-30(34)37-29)10-9-11-22(2)19-26(6)31(35)28(8)32(36)27(7)20-24(4)16-17-33/h9,11-16,18-19,21,25-29,32-33,36H,10,17,20H2,1-8H3/b11-9-,14-12+,22-19-,23-18-,24-16-/t21-,25+,26+,27+,28-,29-,32-/m1/s1
InChIKeyLMXMVUQKOHQTKA-HHCDPYKWSA-N
MW512.73 g/mol
LogP6.30
Rot. Bonds14

About (2R,3S)-2-[(1E,3Z,5R,7Z,9Z,11S,13S,14R,15S,17Z)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one

(2R,3S)-2-[(1E,3Z,5R,7Z,9Z,11S,13S,14R,15S,17Z)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one (PubChem CID 163056862) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is (2R,3S)-2-[(1E,3Z,5R,7Z,9Z,11S,13S,14R,15S,17Z)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R,3S)-2-[(1E,3Z,5R,7Z,9Z,11S,13S,14R,15S,17Z)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one
PubChem CID163056862
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name(2R,3S)-2-[(1E,3Z,5R,7Z,9Z,11S,13S,14R,15S,17Z)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one
SMILESCC(/C=C\C[C@@H](C)/C=C(C)\C=C\[C@H]1OC(=O)C=C[C@@H]1C)=C/[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\CO
InChIInChI=1S/C32H48O5/c1-21(18-23(3)12-14-29-25(5)13-15-30(34)37-29)10-9-11-22(2)19-26(6)31(35)28(8)32(36)27(7)20-24(4)16-17-33/h9,11-16,18-19,21,25-29,32-33,36H,10,17,20H2,1-8H3/b11-9-,14-12+,22-19-,23-18-,24-16-/t21-,25+,26+,27+,28-,29-,32-/m1/s1
InChIKeyLMXMVUQKOHQTKA-HHCDPYKWSA-N
XLogP6.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(1E,3Z,5R,7Z,9Z,11S,13S,14R,15S,17Z)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2R,3S)-2-[(1E,3Z,5R,7Z,9Z,11S,13S,14R,15S,17Z)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one (CID 163056862) is (2R,3S)-2-[(1E,3Z,5R,7Z,9Z,11S,13S,14R,15S,17Z)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R,3S)-2-[(1E,3Z,5R,7Z,9Z,11S,13S,14R,15S,17Z)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2R,3S)-2-[(1E,3Z,5R,7Z,9Z,11S,13S,14R,15S,17Z)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one is CC(/C=C\C[C@@H](C)/C=C(C)\C=C\[C@H]1OC(=O)C=C[C@@H]1C)=C/[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\CO.
What is the InChIKey of (2R,3S)-2-[(1E,3Z,5R,7Z,9Z,11S,13S,14R,15S,17Z)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one?
The InChIKey is LMXMVUQKOHQTKA-HHCDPYKWSA-N. The full InChI is InChI=1S/C32H48O5/c1-21(18-23(3)12-14-29-25(5)13-15-30(34)37-29)10-9-11-22(2)19-26(6)31(35)28(8)32(36)27(7)20-24(4)16-17-33/h9,11-16,18-19,21,25-29,32-33,36H,10,17,20H2,1-8H3/b11-9-,14-12+,22-19-,23-18-,24-16-/t21-,25+,26+,27+,28-,29-,32-/m1/s1.
What are the key properties of (2R,3S)-2-[(1E,3Z,5R,7Z,9Z,11S,13S,14R,15S,17Z)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one?
(2R,3S)-2-[(1E,3Z,5R,7Z,9Z,11S,13S,14R,15S,17Z)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one has a molecular weight of 512.73 g/mol, XLogP of 6.30, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(1E,3Z,5R,7Z,9Z,11S,13S,14R,15S,17Z)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 163056862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).