[(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate

C28H36O9 — CID 50741846

IUPAC[(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate
SMILESC=C1C(=O)[C@@]23C(C(OC(C)=O)C[C@@H]1[C@H]2OC(C)=O)[C@@]12[C@H](OC(C)=O)[C@H]3C[C@@H]1C(C)(C)CC[C@H]2OC(C)=O
InChIInChI=1S/C28H36O9/c1-12-17-10-19(34-13(2)29)22-27(23(12)33,24(17)36-15(4)31)18-11-20-26(6,7)9-8-21(35-14(3)30)28(20,22)25(18)37-16(5)32/h17-22,24-25H,1,8-11H2,2-7H3/t17-,18+,19?,20+,21+,22?,24+,25+,27+,28+/m0/s1
InChIKeySMWBUUIWYWVARM-LUIHNBJRSA-N
MW516.59 g/mol
LogP2.93
Rot. Bonds4

About [(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate

[(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate (PubChem CID 50741846) has the molecular formula C28H36O9 and a molecular weight of 516.59 g/mol. Its IUPAC name is [(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate.

Molecular Properties

Compound Name[(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate
PubChem CID50741846
Molecular FormulaC28H36O9
Molecular Weight516.59 g/mol
Exact Mass516.24
IUPAC Name[(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate
SMILESC=C1C(=O)[C@@]23C(C(OC(C)=O)C[C@@H]1[C@H]2OC(C)=O)[C@@]12[C@H](OC(C)=O)[C@H]3C[C@@H]1C(C)(C)CC[C@H]2OC(C)=O
InChIInChI=1S/C28H36O9/c1-12-17-10-19(34-13(2)29)22-27(23(12)33,24(17)36-15(4)31)18-11-20-26(6,7)9-8-21(35-14(3)30)28(20,22)25(18)37-16(5)32/h17-22,24-25H,1,8-11H2,2-7H3/t17-,18+,19?,20+,21+,22?,24+,25+,27+,28+/m0/s1
InChIKeySMWBUUIWYWVARM-LUIHNBJRSA-N
XLogP2.93
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate with MolForge

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Related Compounds

[(1S,2S,3S,5S,8S,9S,11R,15R,16S,18R)-3,16,18-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 98101749
(2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 5099214
(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 14313610
[(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate
CID 50741842
(3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate
CID 4238832
(9,19-diacetyloxy-15-hydroxy-12-methyl-6-methylidene-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate
CID 3883069
[(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 11133622
[(4R,8R,9R,13R)-11-acetyloxy-2,13,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 146028214
(18-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate
CID 162899599
[(1R,2R,4R,8R,9R,10R,11S,13R,16S)-2,11,16-triacetyloxy-13-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 95242399
[(1S,2R,4S,6S,9R,10S,13S,16R)-2-acetyloxy-16-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11567923
[(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate
CID 71676407

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate?
The IUPAC name of [(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate (CID 50741846) is [(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate.
What is the SMILES notation for [(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate?
The canonical SMILES for [(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate is C=C1C(=O)[C@@]23C(C(OC(C)=O)C[C@@H]1[C@H]2OC(C)=O)[C@@]12[C@H](OC(C)=O)[C@H]3C[C@@H]1C(C)(C)CC[C@H]2OC(C)=O.
What is the InChIKey of [(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate?
The InChIKey is SMWBUUIWYWVARM-LUIHNBJRSA-N. The full InChI is InChI=1S/C28H36O9/c1-12-17-10-19(34-13(2)29)22-27(23(12)33,24(17)36-15(4)31)18-11-20-26(6,7)9-8-21(35-14(3)30)28(20,22)25(18)37-16(5)32/h17-22,24-25H,1,8-11H2,2-7H3/t17-,18+,19?,20+,21+,22?,24+,25+,27+,28+/m0/s1.
What are the key properties of [(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate?
[(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate has a molecular weight of 516.59 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate is sourced from PubChem (CID 50741846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).