(3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,15E,17E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,15,17-trienyl]oxolan-2-one

C28H48O9 — CID 172651732

IUPAC(3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,15E,17E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,15,17-trienyl]oxolan-2-one
SMILESC[C@H](CCC/C=C/CCC/C=C/C=C/CC(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H48O9/c1-18(16-14-12-10-8-6-5-7-9-11-13-15-17-28(2,3)4)19(29)20(30)21(31)22(32)23(33)26-24(34)25(35)27(36)37-26/h8-11,13,15,18-26,29-35H,5-7,12,14,16-17H2,1-4H3/b10-8+,11-9+,15-13+/t18-,19-,20+,21+,22-,23-,24-,25-,26+/m1/s1
InChIKeyUKQORWIBGSCKNH-AWFXPJMBSA-N
MW528.68 g/mol
LogP1.52
Rot. Bonds16

About (3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,15E,17E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,15,17-trienyl]oxolan-2-one

(3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,15E,17E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,15,17-trienyl]oxolan-2-one (PubChem CID 172651732) has the molecular formula C28H48O9 and a molecular weight of 528.68 g/mol. Its IUPAC name is (3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,15E,17E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,15,17-trienyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,15E,17E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,15,17-trienyl]oxolan-2-one
PubChem CID172651732
Molecular FormulaC28H48O9
Molecular Weight528.68 g/mol
Exact Mass528.33
IUPAC Name(3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,15E,17E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,15,17-trienyl]oxolan-2-one
SMILESC[C@H](CCC/C=C/CCC/C=C/C=C/CC(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H48O9/c1-18(16-14-12-10-8-6-5-7-9-11-13-15-17-28(2,3)4)19(29)20(30)21(31)22(32)23(33)26-24(34)25(35)27(36)37-26/h8-11,13,15,18-26,29-35H,5-7,12,14,16-17H2,1-4H3/b10-8+,11-9+,15-13+/t18-,19-,20+,21+,22-,23-,24-,25-,26+/m1/s1
InChIKeyUKQORWIBGSCKNH-AWFXPJMBSA-N
XLogP1.52
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 51.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,15E,17E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,15,17-trienyl]oxolan-2-one?
The IUPAC name of (3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,15E,17E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,15,17-trienyl]oxolan-2-one (CID 172651732) is (3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,15E,17E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,15,17-trienyl]oxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,15E,17E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,15,17-trienyl]oxolan-2-one?
The canonical SMILES for (3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,15E,17E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,15,17-trienyl]oxolan-2-one is C[C@H](CCC/C=C/CCC/C=C/C=C/CC(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,15E,17E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,15,17-trienyl]oxolan-2-one?
The InChIKey is UKQORWIBGSCKNH-AWFXPJMBSA-N. The full InChI is InChI=1S/C28H48O9/c1-18(16-14-12-10-8-6-5-7-9-11-13-15-17-28(2,3)4)19(29)20(30)21(31)22(32)23(33)26-24(34)25(35)27(36)37-26/h8-11,13,15,18-26,29-35H,5-7,12,14,16-17H2,1-4H3/b10-8+,11-9+,15-13+/t18-,19-,20+,21+,22-,23-,24-,25-,26+/m1/s1.
What are the key properties of (3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,15E,17E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,15,17-trienyl]oxolan-2-one?
(3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,15E,17E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,15,17-trienyl]oxolan-2-one has a molecular weight of 528.68 g/mol, XLogP of 1.52, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,15E,17E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,15,17-trienyl]oxolan-2-one is sourced from PubChem (CID 172651732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).