[(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate

C25H34O6 — CID 45033651

IUPAC[(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate
SMILESCC(=O)OC1OC(C)[C@@]23O[C@@H]2CC2[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]123
InChIInChI=1S/C25H34O6/c1-13-25-21(31-25)12-20-18-6-5-16-11-17(29-14(2)26)7-9-23(16,4)19(18)8-10-24(20,25)22(28-13)30-15(3)27/h5,13,17-22H,6-12H2,1-4H3/t13?,17-,18+,19-,20?,21+,22?,23-,24-,25+/m0/s1
InChIKeyPEPNOELPSBLVLJ-AQXAETANSA-N
MW430.54 g/mol
LogP3.92
Rot. Bonds2

About [(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate

[(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate (PubChem CID 45033651) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate
PubChem CID45033651
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate
SMILESCC(=O)OC1OC(C)[C@@]23O[C@@H]2CC2[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]123
InChIInChI=1S/C25H34O6/c1-13-25-21(31-25)12-20-18-6-5-16-11-17(29-14(2)26)7-9-23(16,4)19(18)8-10-24(20,25)22(28-13)30-15(3)27/h5,13,17-22H,6-12H2,1-4H3/t13?,17-,18+,19-,20?,21+,22?,23-,24-,25+/m0/s1
InChIKeyPEPNOELPSBLVLJ-AQXAETANSA-N
XLogP3.92
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate with MolForge

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Related Compounds

[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
[(3S,8R,9S,10R,13S,14S,16R)-10,13,16-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 12831940
[(3R,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572328
[(8S,12R,15S)-8,12-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadec-17-en-15-yl] acetate
CID 143189896
[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134694362
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,8S,9S,10R,13S,14R,16S,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11877480
[(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124900063
(17-acetyl-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541144
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate?
The IUPAC name of [(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate (CID 45033651) is [(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate.
What is the SMILES notation for [(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate?
The canonical SMILES for [(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate is CC(=O)OC1OC(C)[C@@]23O[C@@H]2CC2[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]123.
What is the InChIKey of [(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate?
The InChIKey is PEPNOELPSBLVLJ-AQXAETANSA-N. The full InChI is InChI=1S/C25H34O6/c1-13-25-21(31-25)12-20-18-6-5-16-11-17(29-14(2)26)7-9-23(16,4)19(18)8-10-24(20,25)22(28-13)30-15(3)27/h5,13,17-22H,6-12H2,1-4H3/t13?,17-,18+,19-,20?,21+,22?,23-,24-,25+/m0/s1.
What are the key properties of [(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate?
[(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate has a molecular weight of 430.54 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate is sourced from PubChem (CID 45033651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).