[(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

C26H38O9 — CID 162869253

IUPAC[(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
SMILESC=C1[C@H]2C[C@H](OC(C)=O)[C@H]3[C@@]4(C)[C@H]([C@@H](O)[C@H](OC(C)=O)[C@@]3(C2)[C@@H]1OC(C)=O)C(C)(C)[C@@H](O)C[C@@H]4O
InChIInChI=1S/C26H38O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(31)9-17(30)24(5,6)21(25)19(32)23(35-14(4)29)26(20,10-15)22(11)34-13(3)28/h15-23,30-32H,1,8-10H2,2-7H3/t15-,16-,17-,18-,19+,20-,21+,22+,23-,25-,26+/m0/s1
InChIKeyAHJOYRMOGBFCFN-NAXNQQBCSA-N
MW494.58 g/mol
LogP1.51
Rot. Bonds3

About [(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

[(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 (PubChem CID 162869253) has the molecular formula C26H38O9 and a molecular weight of 494.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162869253
Molecular FormulaC26H38O9
Molecular Weight494.58 g/mol
Exact Mass494.25
IUPAC Name[(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
SMILESC=C1[C@H]2C[C@H](OC(C)=O)[C@H]3[C@@]4(C)[C@H]([C@@H](O)[C@H](OC(C)=O)[C@@]3(C2)[C@@H]1OC(C)=O)C(C)(C)[C@@H](O)C[C@@H]4O
InChIInChI=1S/C26H38O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(31)9-17(30)24(5,6)21(25)19(32)23(35-14(4)29)26(20,10-15)22(11)34-13(3)28/h15-23,30-32H,1,8-10H2,2-7H3/t15-,16-,17-,18-,19+,20-,21+,22+,23-,25-,26+/m0/s1
InChIKeyAHJOYRMOGBFCFN-NAXNQQBCSA-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 [(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 with MolForge

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Related Compounds

[(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,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
(3,8,11,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 14414560
[(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
[(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,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,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 59284317
[(1R,2R,3R,4R,6S,8S,9R,10S,11S,13S)-3-acetyloxy-2,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 15381744
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@H]2C[C@H](OC(C)=O)[C@H]3[C@@]4(C)[C@H]([C@@H](O)[C@H](OC(C)=O)[C@@]3(C2)[C@@H]1OC(C)=O)C(C)(C)[C@@H](O)C[C@@H]4O.
What is the InChIKey of [(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?
The InChIKey is AHJOYRMOGBFCFN-NAXNQQBCSA-N. The full InChI is InChI=1S/C26H38O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(31)9-17(30)24(5,6)21(25)19(32)23(35-14(4)29)26(20,10-15)22(11)34-13(3)28/h15-23,30-32H,1,8-10H2,2-7H3/t15-,16-,17-,18-,19+,20-,21+,22+,23-,25-,26+/m0/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 162869253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).