(1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol

C30H50O7 — CID 71712505

IUPAC(1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol
SMILESCC(C)(O)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@]2(C)[C@]1(C)[C@@H](O)C=C1[C@]23O[C@H]3C[C@H]2C(C)(C)[C@@H](O)[C@H](O)C[C@]12C
InChIInChI=1S/C30H50O7/c1-25(2)19-13-23-30(37-23)20(27(19,5)14-18(32)24(25)35)12-22(34)29(7)17(10-11-28(29,30)6)16(15-31)8-9-21(33)26(3,4)36/h12,16-19,21-24,31-36H,8-11,13-15H2,1-7H3/t16-,17+,18+,19-,21+,22-,23-,24-,27-,28+,29-,30+/m0/s1
InChIKeyZYYDWVOQLORFKO-XJZLRMNFSA-N
MW522.72 g/mol
LogP2.55
Rot. Bonds6

About (1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol

(1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol (PubChem CID 71712505) has the molecular formula C30H50O7 and a molecular weight of 522.72 g/mol. Its IUPAC name is (1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol.

Molecular Properties

Compound Name(1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol
PubChem CID71712505
Molecular FormulaC30H50O7
Molecular Weight522.72 g/mol
Exact Mass522.36
IUPAC Name(1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol
SMILESCC(C)(O)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@]2(C)[C@]1(C)[C@@H](O)C=C1[C@]23O[C@H]3C[C@H]2C(C)(C)[C@@H](O)[C@H](O)C[C@]12C
InChIInChI=1S/C30H50O7/c1-25(2)19-13-23-30(37-23)20(27(19,5)14-18(32)24(25)35)12-22(34)29(7)17(10-11-28(29,30)6)16(15-31)8-9-21(33)26(3,4)36/h12,16-19,21-24,31-36H,8-11,13-15H2,1-7H3/t16-,17+,18+,19-,21+,22-,23-,24-,27-,28+,29-,30+/m0/s1
InChIKeyZYYDWVOQLORFKO-XJZLRMNFSA-N
XLogP2.55
TPSA133.91 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 52.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol?
The IUPAC name of (1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol (CID 71712505) is (1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol.
What is the SMILES notation for (1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol?
The canonical SMILES for (1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol is CC(C)(O)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@]2(C)[C@]1(C)[C@@H](O)C=C1[C@]23O[C@H]3C[C@H]2C(C)(C)[C@@H](O)[C@H](O)C[C@]12C.
What is the InChIKey of (1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol?
The InChIKey is ZYYDWVOQLORFKO-XJZLRMNFSA-N. The full InChI is InChI=1S/C30H50O7/c1-25(2)19-13-23-30(37-23)20(27(19,5)14-18(32)24(25)35)12-22(34)29(7)17(10-11-28(29,30)6)16(15-31)8-9-21(33)26(3,4)36/h12,16-19,21-24,31-36H,8-11,13-15H2,1-7H3/t16-,17+,18+,19-,21+,22-,23-,24-,27-,28+,29-,30+/m0/s1.
What are the key properties of (1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol?
(1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol has a molecular weight of 522.72 g/mol, XLogP of 2.55, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol is sourced from PubChem (CID 71712505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).