[(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate

C24H34O5 — CID 11373033

IUPAC[(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate
SMILESC=C1/C=C\C[C@H](C)C[C@H](OC(C)=O)C2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2O
InChIInChI=1S/C24H34O5/c1-13-8-7-9-14(2)18-10-11-24(6)21(18)15(3)20(19(12-13)28-16(4)25)22(27)23(24)29-17(5)26/h7,9,13,18-19,21-23,27H,2,8,10-12H2,1,3-6H3/b9-7-/t13-,18-,19-,21+,22+,23-,24-/m0/s1
InChIKeyMUFPONHNLINTSX-TXHCGIBHSA-N
MW402.53 g/mol
LogP4.12
Rot. Bonds2

About [(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate

[(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate (PubChem CID 11373033) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate.

Molecular Properties

Compound Name[(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate
PubChem CID11373033
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate
SMILESC=C1/C=C\C[C@H](C)C[C@H](OC(C)=O)C2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2O
InChIInChI=1S/C24H34O5/c1-13-8-7-9-14(2)18-10-11-24(6)21(18)15(3)20(19(12-13)28-16(4)25)22(27)23(24)29-17(5)26/h7,9,13,18-19,21-23,27H,2,8,10-12H2,1,3-6H3/b9-7-/t13-,18-,19-,21+,22+,23-,24-/m0/s1
InChIKeyMUFPONHNLINTSX-TXHCGIBHSA-N
XLogP4.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,2S,3R)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)-4-methylcyclohex-4-ene-1,3-diol
CID 45484891
2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 6474647
[(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate
CID 44575873
Phomadecalin B
CID 9995317
[(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
[(1R,3R,6S,8S,10R,11R,12S,15S)-8-acetyloxy-10,11-dihydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
CID 11327620
Ratjadon
CID 6444320
Ratjadone B
CID 101248919
(2R)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-11-hydroxy-11-[(2S,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5-methylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 97947825
ethyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
CID 44563910
propan-2-yl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
CID 44563911
(1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol
CID 44570200

Frequently Asked Questions

What is the IUPAC name of [(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate?
The IUPAC name of [(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate (CID 11373033) is [(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate.
What is the SMILES notation for [(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate?
The canonical SMILES for [(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate is C=C1/C=C\C[C@H](C)C[C@H](OC(C)=O)C2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2O.
What is the InChIKey of [(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate?
The InChIKey is MUFPONHNLINTSX-TXHCGIBHSA-N. The full InChI is InChI=1S/C24H34O5/c1-13-8-7-9-14(2)18-10-11-24(6)21(18)15(3)20(19(12-13)28-16(4)25)22(27)23(24)29-17(5)26/h7,9,13,18-19,21-23,27H,2,8,10-12H2,1,3-6H3/b9-7-/t13-,18-,19-,21+,22+,23-,24-/m0/s1.
What are the key properties of [(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate?
[(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate has a molecular weight of 402.53 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate is sourced from PubChem (CID 11373033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).