(1S,2S,4R,6S,9S,10S,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione

C30H42O6 — CID 162908104

IUPAC(1S,2S,4R,6S,9S,10S,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione
SMILESC[C@@H]1C(=O)C[C@@H](C(C)(C)O)O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@H]12
InChIInChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24-,28+,29-,30+/m1/s1
InChIKeyMBYLRWSUZLFUTO-FOIKMOLZSA-N
MW498.66 g/mol
LogP4.74
Rot. Bonds1

About (1S,2S,4R,6S,9S,10S,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione

(1S,2S,4R,6S,9S,10S,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione (PubChem CID 162908104) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is (1S,2S,4R,6S,9S,10S,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione.

Molecular Properties

Compound Name(1S,2S,4R,6S,9S,10S,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione
PubChem CID162908104
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name(1S,2S,4R,6S,9S,10S,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione
SMILESC[C@@H]1C(=O)C[C@@H](C(C)(C)O)O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@H]12
InChIInChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24-,28+,29-,30+/m1/s1
InChIKeyMBYLRWSUZLFUTO-FOIKMOLZSA-N
XLogP4.74
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,6S,9S,10S,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,9S,10S,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione?
The IUPAC name of (1S,2S,4R,6S,9S,10S,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione (CID 162908104) is (1S,2S,4R,6S,9S,10S,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione.
What is the SMILES notation for (1S,2S,4R,6S,9S,10S,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione?
The canonical SMILES for (1S,2S,4R,6S,9S,10S,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione is C[C@@H]1C(=O)C[C@@H](C(C)(C)O)O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@H]12.
What is the InChIKey of (1S,2S,4R,6S,9S,10S,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione?
The InChIKey is MBYLRWSUZLFUTO-FOIKMOLZSA-N. The full InChI is InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24-,28+,29-,30+/m1/s1.
What are the key properties of (1S,2S,4R,6S,9S,10S,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione?
(1S,2S,4R,6S,9S,10S,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione has a molecular weight of 498.66 g/mol, XLogP of 4.74, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6S,9S,10S,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione is sourced from PubChem (CID 162908104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).