[2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate

C32H54O5 — CID 118656436

IUPAC[2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate
SMILESCC(=O)OC(CCC(C)C1CC[C@@]2(C)C34CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C3(CC[C@]12C)O4)C(C)(C)O
InChIInChI=1S/C32H54O5/c1-20(10-11-25(27(5,6)35)36-21(2)33)22-12-16-30(9)28(22,7)18-19-31-29(8)15-14-24(34)26(3,4)23(29)13-17-32(30,31)37-31/h20,22-25,34-35H,10-19H2,1-9H3/t20?,22?,23-,24-,25?,28+,29-,30+,31?,32?/m0/s1
InChIKeyQSZGDJGECPXZCC-KPHXGYHJSA-N
MW518.78 g/mol
LogP6.43
Rot. Bonds6

About [2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate

[2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate (PubChem CID 118656436) has the molecular formula C32H54O5 and a molecular weight of 518.78 g/mol. Its IUPAC name is [2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate.

Molecular Properties

Compound Name[2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate
PubChem CID118656436
Molecular FormulaC32H54O5
Molecular Weight518.78 g/mol
Exact Mass518.40
IUPAC Name[2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate
SMILESCC(=O)OC(CCC(C)C1CC[C@@]2(C)C34CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C3(CC[C@]12C)O4)C(C)(C)O
InChIInChI=1S/C32H54O5/c1-20(10-11-25(27(5,6)35)36-21(2)33)22-12-16-30(9)28(22,7)18-19-31-29(8)15-14-24(34)26(3,4)23(29)13-17-32(30,31)37-31/h20,22-25,34-35H,10-19H2,1-9H3/t20?,22?,23-,24-,25?,28+,29-,30+,31?,32?/m0/s1
InChIKeyQSZGDJGECPXZCC-KPHXGYHJSA-N
XLogP6.43
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate with MolForge

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Related Compounds

[2-hydroxy-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylheptan-3-yl] acetate
CID 162899131
[(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate
CID 99575996
[2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate
CID 169089009
(2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one
CID 160552835
6-[(1S,3R,8R,11S,12S,15S,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol
CID 129316803
methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate
CID 75746753
16-(6-ethoxy-5-hydroxy-6-methylheptan-2-yl)-8-hydroxy-7,7,11,15-tetramethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one
CID 163108284
2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one
CID 4281168
(3S,6R)-6-[(3R,5R,8S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
CID 100927686
(E,6R)-6-[(3S,5S,8S,9R,10S,13R,14S,17R)-3,9-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 132538117
(6R)-6-[(1S,3R,6S,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-1-en-3-one
CID 177489260
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 101306728

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate?
The IUPAC name of [2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate (CID 118656436) is [2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate.
What is the SMILES notation for [2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate?
The canonical SMILES for [2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate is CC(=O)OC(CCC(C)C1CC[C@@]2(C)C34CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C3(CC[C@]12C)O4)C(C)(C)O.
What is the InChIKey of [2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate?
The InChIKey is QSZGDJGECPXZCC-KPHXGYHJSA-N. The full InChI is InChI=1S/C32H54O5/c1-20(10-11-25(27(5,6)35)36-21(2)33)22-12-16-30(9)28(22,7)18-19-31-29(8)15-14-24(34)26(3,4)23(29)13-17-32(30,31)37-31/h20,22-25,34-35H,10-19H2,1-9H3/t20?,22?,23-,24-,25?,28+,29-,30+,31?,32?/m0/s1.
What are the key properties of [2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate?
[2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate has a molecular weight of 518.78 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate is sourced from PubChem (CID 118656436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).