(3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-4-hydroxy-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-one

C32H52O4 — CID 11214214

IUPAC(3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-4-hydroxy-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-one
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1
InChIInChI=1S/C32H52O4/c1-10-25(7)31(33)27(9)32(34)26(8)20-23(5)14-12-15-24(6)21-28(11-2)18-19-29-16-13-17-30(36-29)35-22(3)4/h12-14,17-22,24-27,29-31,33H,10-11,15-16H2,1-9H3/b14-12+,19-18+,23-20+,28-21-/t24-,25+,26-,27+,29-,30-,31-/m1/s1
InChIKeyLDYWGZSGESVLLO-SGPIGIJNSA-N
MW500.76 g/mol
LogP7.75
Rot. Bonds15

About (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-4-hydroxy-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-one

(3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-4-hydroxy-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-one (PubChem CID 11214214) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-4-hydroxy-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-one.

Molecular Properties

Compound Name(3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-4-hydroxy-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-one
PubChem CID11214214
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Name(3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-4-hydroxy-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-one
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1
InChIInChI=1S/C32H52O4/c1-10-25(7)31(33)27(9)32(34)26(8)20-23(5)14-12-15-24(6)21-28(11-2)18-19-29-16-13-17-30(36-29)35-22(3)4/h12-14,17-22,24-27,29-31,33H,10-11,15-16H2,1-9H3/b14-12+,19-18+,23-20+,28-21-/t24-,25+,26-,27+,29-,30-,31-/m1/s1
InChIKeyLDYWGZSGESVLLO-SGPIGIJNSA-N
XLogP7.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-4-hydroxy-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-one with MolForge

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Related Compounds

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(2S,3S)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one
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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-4-hydroxy-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-one?
The IUPAC name of (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-4-hydroxy-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-one (CID 11214214) is (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-4-hydroxy-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-one.
What is the SMILES notation for (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-4-hydroxy-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-one?
The canonical SMILES for (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-4-hydroxy-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-one is CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1.
What is the InChIKey of (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-4-hydroxy-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-one?
The InChIKey is LDYWGZSGESVLLO-SGPIGIJNSA-N. The full InChI is InChI=1S/C32H52O4/c1-10-25(7)31(33)27(9)32(34)26(8)20-23(5)14-12-15-24(6)21-28(11-2)18-19-29-16-13-17-30(36-29)35-22(3)4/h12-14,17-22,24-27,29-31,33H,10-11,15-16H2,1-9H3/b14-12+,19-18+,23-20+,28-21-/t24-,25+,26-,27+,29-,30-,31-/m1/s1.
What are the key properties of (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-4-hydroxy-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-one?
(3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-4-hydroxy-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-one has a molecular weight of 500.76 g/mol, XLogP of 7.75, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-4-hydroxy-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-one is sourced from PubChem (CID 11214214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).