(3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13S,14S,15S)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one

C32H54O7 — CID 162842730

IUPAC(3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13S,14S,15S)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
SMILESC=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=C[C@H](C)[C@@H](O)[C@@H](C)C=C[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C32H54O7/c1-10-11-12-19(3)29(35)24(8)30(36)22(6)16-18(2)15-21(5)28(34)20(4)13-14-26(33)17-27-23(7)31(37)25(9)32(38)39-27/h10-15,19-31,33-37H,1,16-17H2,2-9H3/t19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,30+,31-/m0/s1
InChIKeyHRCSHZDPOQFJRN-YTHBJIEJSA-N
MW550.78 g/mol
LogP4.19
Rot. Bonds15

About (3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13S,14S,15S)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one

(3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13S,14S,15S)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one (PubChem CID 162842730) has the molecular formula C32H54O7 and a molecular weight of 550.78 g/mol. Its IUPAC name is (3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13S,14S,15S)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13S,14S,15S)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
PubChem CID162842730
Molecular FormulaC32H54O7
Molecular Weight550.78 g/mol
Exact Mass550.39
IUPAC Name(3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13S,14S,15S)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
SMILESC=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=C[C@H](C)[C@@H](O)[C@@H](C)C=C[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C32H54O7/c1-10-11-12-19(3)29(35)24(8)30(36)22(6)16-18(2)15-21(5)28(34)20(4)13-14-26(33)17-27-23(7)31(37)25(9)32(38)39-27/h10-15,19-31,33-37H,1,16-17H2,2-9H3/t19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,30+,31-/m0/s1
InChIKeyHRCSHZDPOQFJRN-YTHBJIEJSA-N
XLogP4.19
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.78
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13S,14S,15S)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13S,14S,15S)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one?
The IUPAC name of (3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13S,14S,15S)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one (CID 162842730) is (3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13S,14S,15S)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one.
What is the SMILES notation for (3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13S,14S,15S)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one?
The canonical SMILES for (3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13S,14S,15S)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one is C=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=C[C@H](C)[C@@H](O)[C@@H](C)C=C[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13S,14S,15S)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one?
The InChIKey is HRCSHZDPOQFJRN-YTHBJIEJSA-N. The full InChI is InChI=1S/C32H54O7/c1-10-11-12-19(3)29(35)24(8)30(36)22(6)16-18(2)15-21(5)28(34)20(4)13-14-26(33)17-27-23(7)31(37)25(9)32(38)39-27/h10-15,19-31,33-37H,1,16-17H2,2-9H3/t19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,30+,31-/m0/s1.
What are the key properties of (3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13S,14S,15S)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one?
(3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13S,14S,15S)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one has a molecular weight of 550.78 g/mol, XLogP of 4.19, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13S,14S,15S)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one is sourced from PubChem (CID 162842730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).