[(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

C26H38O9 — CID 10577145

IUPAC[(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESC=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)C[C@H](O)[C@H](OC(C)=O)C(C)(C)[C@H]4[C@@H](O)[C@H](OC(C)=O)[C@]3(C2)[C@@H]1O
InChIInChI=1S/C26H38O9/c1-11-15-8-17(33-12(2)27)19-25(7)10-16(30)22(34-13(3)28)24(5,6)20(25)18(31)23(35-14(4)29)26(19,9-15)21(11)32/h15-23,30-32H,1,8-10H2,2-7H3/t15-,16+,17+,18-,19+,20-,21-,22+,23+,25+,26+/m1/s1
InChIKeyZWOHEZHBBSKLMQ-QSQMGKGMSA-N
MW494.58 g/mol
LogP1.51
Rot. Bonds3

About [(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

[(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (PubChem CID 10577145) has the molecular formula C26H38O9 and a molecular weight of 494.58 g/mol. Its IUPAC name is [(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID10577145
Molecular FormulaC26H38O9
Molecular Weight494.58 g/mol
Exact Mass494.25
IUPAC Name[(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESC=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)C[C@H](O)[C@H](OC(C)=O)C(C)(C)[C@H]4[C@@H](O)[C@H](OC(C)=O)[C@]3(C2)[C@@H]1O
InChIInChI=1S/C26H38O9/c1-11-15-8-17(33-12(2)27)19-25(7)10-16(30)22(34-13(3)28)24(5,6)20(25)18(31)23(35-14(4)29)26(19,9-15)21(11)32/h15-23,30-32H,1,8-10H2,2-7H3/t15-,16+,17+,18-,19+,20-,21-,22+,23+,25+,26+/m1/s1
InChIKeyZWOHEZHBBSKLMQ-QSQMGKGMSA-N
XLogP1.51
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate with MolForge

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Related Compounds

[(1R,2R,3R,4R,6S,8S,9R,10S,11S,13R,15R)-2,15-diacetyloxy-3,6,8-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162869253
[(1R,2R,3R,4S,6R,7S,9S,10S,11S,13S)-2,3,6-triacetyloxy-7-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 10768649
[(1S,4S,6R,7S,10S,11S,13R)-6-acetyloxy-3,7-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 22524519
[(1S,3S,4S,6R,7S,9R,10S,11S,13S)-6-acetyloxy-3,7-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 102237436
(2,6,11,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 72752669
[(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11749273
(3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 73046521
[(1R,2R,3R,4R,6S,8S,9S,10S,11S,13S,15R)-3,8,15-triacetyloxy-2,6-dihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 100955930
[(1S,3S,4S,6R,7S,9R,10S,11R,13S)-6-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162909763
[(1S,2R,3R,4S,6R,7S,9S,10S,11S,13R,15R)-2,3,6,11-tetraacetyloxy-13,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162855129
azane;dichloroplatinum;[(1R,2R,3R,4S,6R,7S,9S,10S,11S,13S)-3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11707697
[(1S,3S,4S,6R,7S,9R,10S,11R,12R,13R)-6,11-diacetyloxy-3,12-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 129259838

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The IUPAC name of [(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (CID 10577145) is [(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.
What is the SMILES notation for [(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The canonical SMILES for [(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)C[C@H](O)[C@H](OC(C)=O)C(C)(C)[C@H]4[C@@H](O)[C@H](OC(C)=O)[C@]3(C2)[C@@H]1O.
What is the InChIKey of [(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The InChIKey is ZWOHEZHBBSKLMQ-QSQMGKGMSA-N. The full InChI is InChI=1S/C26H38O9/c1-11-15-8-17(33-12(2)27)19-25(7)10-16(30)22(34-13(3)28)24(5,6)20(25)18(31)23(35-14(4)29)26(19,9-15)21(11)32/h15-23,30-32H,1,8-10H2,2-7H3/t15-,16+,17+,18-,19+,20-,21-,22+,23+,25+,26+/m1/s1.
What are the key properties of [(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
[(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate has a molecular weight of 494.58 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is sourced from PubChem (CID 10577145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).