(1S,2S,5R,6S,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one

C30H48O3 — CID 162912632

IUPAC(1S,2S,5R,6S,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
SMILESCC(C)CCC[C@]1(C)OC(=O)[C@@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@]2(C)CC[C@@H]13
InChIInChI=1S/C30H48O3/c1-19(2)9-8-15-29(7)23-13-17-28(6)21-10-11-22-26(3,4)24(31)14-16-27(22,5)20(21)12-18-30(23,28)25(32)33-29/h12,19,21-24,31H,8-11,13-18H2,1-7H3/t21-,22+,23+,24+,27-,28+,29+,30+/m1/s1
InChIKeySECSBIWTEYDIDS-OWEYPWNLSA-N
MW456.71 g/mol
LogP7.07
Rot. Bonds4

About (1S,2S,5R,6S,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one

(1S,2S,5R,6S,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one (PubChem CID 162912632) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (1S,2S,5R,6S,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one.

Molecular Properties

Compound Name(1S,2S,5R,6S,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
PubChem CID162912632
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name(1S,2S,5R,6S,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
SMILESCC(C)CCC[C@]1(C)OC(=O)[C@@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@]2(C)CC[C@@H]13
InChIInChI=1S/C30H48O3/c1-19(2)9-8-15-29(7)23-13-17-28(6)21-10-11-22-26(3,4)24(31)14-16-27(22,5)20(21)12-18-30(23,28)25(32)33-29/h12,19,21-24,31H,8-11,13-18H2,1-7H3/t21-,22+,23+,24+,27-,28+,29+,30+/m1/s1
InChIKeySECSBIWTEYDIDS-OWEYPWNLSA-N
XLogP7.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6S,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one?
The IUPAC name of (1S,2S,5R,6S,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one (CID 162912632) is (1S,2S,5R,6S,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one.
What is the SMILES notation for (1S,2S,5R,6S,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one?
The canonical SMILES for (1S,2S,5R,6S,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one is CC(C)CCC[C@]1(C)OC(=O)[C@@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@]2(C)CC[C@@H]13.
What is the InChIKey of (1S,2S,5R,6S,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one?
The InChIKey is SECSBIWTEYDIDS-OWEYPWNLSA-N. The full InChI is InChI=1S/C30H48O3/c1-19(2)9-8-15-29(7)23-13-17-28(6)21-10-11-22-26(3,4)24(31)14-16-27(22,5)20(21)12-18-30(23,28)25(32)33-29/h12,19,21-24,31H,8-11,13-18H2,1-7H3/t21-,22+,23+,24+,27-,28+,29+,30+/m1/s1.
What are the key properties of (1S,2S,5R,6S,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one?
(1S,2S,5R,6S,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one has a molecular weight of 456.71 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one is sourced from PubChem (CID 162912632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).