[(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate

C31H48O5 — CID 15249370

IUPAC[(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)C(=C3[C@H](OC(C)=O)[C@@H]3O[C@@]32C1)CC[C@@H]4[C@H](C)CCCC(C)C
InChIInChI=1S/C31H48O5/c1-18(2)9-8-10-19(3)23-11-12-24-26-25(14-15-29(23,24)6)30(7)16-13-22(34-20(4)32)17-31(30)28(36-31)27(26)35-21(5)33/h18-19,22-23,25,27-28H,8-17H2,1-7H3/t19-,22+,23-,25+,27+,28+,29-,30-,31+/m1/s1
InChIKeyMUCPRTGNBQKRHP-MAJCZAPQSA-N
MW500.72 g/mol
LogP6.78
Rot. Bonds7

About [(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate

[(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate (PubChem CID 15249370) has the molecular formula C31H48O5 and a molecular weight of 500.72 g/mol. Its IUPAC name is [(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate
PubChem CID15249370
Molecular FormulaC31H48O5
Molecular Weight500.72 g/mol
Exact Mass500.35
IUPAC Name[(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)C(=C3[C@H](OC(C)=O)[C@@H]3O[C@@]32C1)CC[C@@H]4[C@H](C)CCCC(C)C
InChIInChI=1S/C31H48O5/c1-18(2)9-8-10-19(3)23-11-12-24-26-25(14-15-29(23,24)6)30(7)16-13-22(34-20(4)32)17-31(30)28(36-31)27(26)35-21(5)33/h18-19,22-23,25,27-28H,8-17H2,1-7H3/t19-,22+,23-,25+,27+,28+,29-,30-,31+/m1/s1
InChIKeyMUCPRTGNBQKRHP-MAJCZAPQSA-N
XLogP6.78
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate with MolForge

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Related Compounds

[(1R,3S,4R,6S,8S,11R,12R,15R,16R,19R)-11,15-dimethyl-16-[(2R)-6-methylheptan-2-yl]-2,5-dioxahexacyclo[10.7.0.01,3.04,6.06,11.015,19]nonadecan-8-yl] acetate
CID 102469208
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10160744
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191
[(1R,2R,5R,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125032120
[(3S,5R,6R,9S,10R,13R,14R,17R)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15024158
[(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
CID 125031557
[(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
CID 125035391
(1S,2R,5S,9S,10S,15R,16R)-15-[(5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-5,10-diol
CID 10411226
[(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate
CID 58114872
[(3S,5R,8R,9R,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11890430

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate?
The IUPAC name of [(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate (CID 15249370) is [(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate.
What is the SMILES notation for [(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate?
The canonical SMILES for [(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)C(=C3[C@H](OC(C)=O)[C@@H]3O[C@@]32C1)CC[C@@H]4[C@H](C)CCCC(C)C.
What is the InChIKey of [(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate?
The InChIKey is MUCPRTGNBQKRHP-MAJCZAPQSA-N. The full InChI is InChI=1S/C31H48O5/c1-18(2)9-8-10-19(3)23-11-12-24-26-25(14-15-29(23,24)6)30(7)16-13-22(34-20(4)32)17-31(30)28(36-31)27(26)35-21(5)33/h18-19,22-23,25,27-28H,8-17H2,1-7H3/t19-,22+,23-,25+,27+,28+,29-,30-,31+/m1/s1.
What are the key properties of [(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate?
[(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate has a molecular weight of 500.72 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate is sourced from PubChem (CID 15249370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).