[(1R,3R,6S,8S,10R,11R,12S,15S)-8,10-diacetyloxy-11-hydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate

C26H38O7 — CID 11178723

IUPAC[(1R,3R,6S,8S,10R,11R,12S,15S)-8,10-diacetyloxy-11-hydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
SMILESC=C1[C@H](OC(C)=O)CC[C@H](C)C[C@H](OC(C)=O)C2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)[C@@H]2OC(C)=O
InChIInChI=1S/C26H38O7/c1-13-8-9-20(31-16(4)27)14(2)19-10-11-26(7)23(19)15(3)22(21(12-13)32-17(5)28)24(25(26)30)33-18(6)29/h13,19-21,23-25,30H,2,8-12H2,1,3-7H3/t13-,19-,20+,21-,23+,24+,25-,26-/m0/s1
InChIKeyBEUNFZMOHHYNPI-QHCGCOPUSA-N
MW462.58 g/mol
LogP3.88
Rot. Bonds3

About [(1R,3R,6S,8S,10R,11R,12S,15S)-8,10-diacetyloxy-11-hydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate

[(1R,3R,6S,8S,10R,11R,12S,15S)-8,10-diacetyloxy-11-hydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate (PubChem CID 11178723) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is [(1R,3R,6S,8S,10R,11R,12S,15S)-8,10-diacetyloxy-11-hydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate.

Molecular Properties

Compound Name[(1R,3R,6S,8S,10R,11R,12S,15S)-8,10-diacetyloxy-11-hydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
PubChem CID11178723
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name[(1R,3R,6S,8S,10R,11R,12S,15S)-8,10-diacetyloxy-11-hydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
SMILESC=C1[C@H](OC(C)=O)CC[C@H](C)C[C@H](OC(C)=O)C2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)[C@@H]2OC(C)=O
InChIInChI=1S/C26H38O7/c1-13-8-9-20(31-16(4)27)14(2)19-10-11-26(7)23(19)15(3)22(21(12-13)32-17(5)28)24(25(26)30)33-18(6)29/h13,19-21,23-25,30H,2,8-12H2,1,3-7H3/t13-,19-,20+,21-,23+,24+,25-,26-/m0/s1
InChIKeyBEUNFZMOHHYNPI-QHCGCOPUSA-N
XLogP3.88
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,3R,6S,8S,10R,11R,12S,15S)-8,10-diacetyloxy-11-hydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6S,8S,10R,11R,12S,15S)-8,10-diacetyloxy-11-hydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
The IUPAC name of [(1R,3R,6S,8S,10R,11R,12S,15S)-8,10-diacetyloxy-11-hydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate (CID 11178723) is [(1R,3R,6S,8S,10R,11R,12S,15S)-8,10-diacetyloxy-11-hydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate.
What is the SMILES notation for [(1R,3R,6S,8S,10R,11R,12S,15S)-8,10-diacetyloxy-11-hydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
The canonical SMILES for [(1R,3R,6S,8S,10R,11R,12S,15S)-8,10-diacetyloxy-11-hydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate is C=C1[C@H](OC(C)=O)CC[C@H](C)C[C@H](OC(C)=O)C2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,3R,6S,8S,10R,11R,12S,15S)-8,10-diacetyloxy-11-hydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
The InChIKey is BEUNFZMOHHYNPI-QHCGCOPUSA-N. The full InChI is InChI=1S/C26H38O7/c1-13-8-9-20(31-16(4)27)14(2)19-10-11-26(7)23(19)15(3)22(21(12-13)32-17(5)28)24(25(26)30)33-18(6)29/h13,19-21,23-25,30H,2,8-12H2,1,3-7H3/t13-,19-,20+,21-,23+,24+,25-,26-/m0/s1.
What are the key properties of [(1R,3R,6S,8S,10R,11R,12S,15S)-8,10-diacetyloxy-11-hydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
[(1R,3R,6S,8S,10R,11R,12S,15S)-8,10-diacetyloxy-11-hydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate has a molecular weight of 462.58 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6S,8S,10R,11R,12S,15S)-8,10-diacetyloxy-11-hydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate is sourced from PubChem (CID 11178723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).