[(1R,2S,4R,6S,10S,13S,14R,17R)-6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,19-dien-17-yl] acetate

C27H40O4 — CID 99576342

IUPAC[(1R,2S,4R,6S,10S,13S,14R,17R)-6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,19-dien-17-yl] acetate
SMILESCCO[C@@H]1C[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=C(C)O1
InChIInChI=1S/C27H40O4/c1-6-29-24-14-18-13-23-21-8-7-19-15-20(31-17(3)28)9-11-26(19,4)22(21)10-12-27(23,5)25(18)16(2)30-24/h7,18,20-24H,6,8-15H2,1-5H3/t18-,20-,21-,22+,23+,24+,26+,27+/m1/s1
InChIKeyFEDFCOPSAFXWTA-GZJUWTJPSA-N
MW428.61 g/mol
LogP6.16
Rot. Bonds3

About [(1R,2S,4R,6S,10S,13S,14R,17R)-6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,19-dien-17-yl] acetate

[(1R,2S,4R,6S,10S,13S,14R,17R)-6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,19-dien-17-yl] acetate (PubChem CID 99576342) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is [(1R,2S,4R,6S,10S,13S,14R,17R)-6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,19-dien-17-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4R,6S,10S,13S,14R,17R)-6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,19-dien-17-yl] acetate
PubChem CID99576342
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name[(1R,2S,4R,6S,10S,13S,14R,17R)-6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,19-dien-17-yl] acetate
SMILESCCO[C@@H]1C[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=C(C)O1
InChIInChI=1S/C27H40O4/c1-6-29-24-14-18-13-23-21-8-7-19-15-20(31-17(3)28)9-11-26(19,4)22(21)10-12-27(23,5)25(18)16(2)30-24/h7,18,20-24H,6,8-15H2,1-5H3/t18-,20-,21-,22+,23+,24+,26+,27+/m1/s1
InChIKeyFEDFCOPSAFXWTA-GZJUWTJPSA-N
XLogP6.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,4R,6S,10S,13S,14R,17R)-6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,19-dien-17-yl] acetate with MolForge

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Related Compounds

[(1R,2S,4S,10S,13S,14R,17S)-5-butyl-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-trien-17-yl] acetate
CID 101233695
ethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate
CID 11648475
[(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
[(3S,8R,9R,10S,13R,14R,16S)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11887736
[(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,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,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 90955911
[(3R,8S,9R,10R,13S,14R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124721492
[(3S,8S,9S,10R,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11871360
[(3S,8R,9S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 44725893
[(3S,8R,9R,10R,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 11869670
[(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,2S,4R,6S,10S,13S,14R,17R)-6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,19-dien-17-yl] acetate?
The IUPAC name of [(1R,2S,4R,6S,10S,13S,14R,17R)-6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,19-dien-17-yl] acetate (CID 99576342) is [(1R,2S,4R,6S,10S,13S,14R,17R)-6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,19-dien-17-yl] acetate.
What is the SMILES notation for [(1R,2S,4R,6S,10S,13S,14R,17R)-6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,19-dien-17-yl] acetate?
The canonical SMILES for [(1R,2S,4R,6S,10S,13S,14R,17R)-6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,19-dien-17-yl] acetate is CCO[C@@H]1C[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=C(C)O1.
What is the InChIKey of [(1R,2S,4R,6S,10S,13S,14R,17R)-6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,19-dien-17-yl] acetate?
The InChIKey is FEDFCOPSAFXWTA-GZJUWTJPSA-N. The full InChI is InChI=1S/C27H40O4/c1-6-29-24-14-18-13-23-21-8-7-19-15-20(31-17(3)28)9-11-26(19,4)22(21)10-12-27(23,5)25(18)16(2)30-24/h7,18,20-24H,6,8-15H2,1-5H3/t18-,20-,21-,22+,23+,24+,26+,27+/m1/s1.
What are the key properties of [(1R,2S,4R,6S,10S,13S,14R,17R)-6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,19-dien-17-yl] acetate?
[(1R,2S,4R,6S,10S,13S,14R,17R)-6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,19-dien-17-yl] acetate has a molecular weight of 428.61 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,6S,10S,13S,14R,17R)-6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,19-dien-17-yl] acetate is sourced from PubChem (CID 99576342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).