(1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaene;(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol

C46H48O9 — CID 158447470

IUPAC(1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaene;(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol
SMILESCOc1cc2c(cc1C)OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)C[C@@H]21.COc1cc2c(cc1C)OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)[C@@H](O)[C@@H]21
InChIInChI=1S/C23H24O5.C23H24O4/c1-12-9-18-15(10-17(12)25-4)20-19(11-26-18)27-22-13-7-8-23(2,3)28-16(13)6-5-14(22)21(20)24;1-13-9-20-17(11-19(13)24-4)16-10-14-5-6-18-15(7-8-23(2,3)27-18)22(14)26-21(16)12-25-20/h5-10,19-21,24H,11H2,1-4H3;5-9,11,16,21H,10,12H2,1-4H3/t19-,20+,21-;16-,21+/m10/s1
InChIKeyHDOIXNJFXUNWCN-UJOYAZTJSA-N
MW744.88 g/mol
LogP8.83
Rot. Bonds2

About (1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaene;(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol

(1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaene;(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol (PubChem CID 158447470) has the molecular formula C46H48O9 and a molecular weight of 744.88 g/mol. Its IUPAC name is (1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaene;(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol.

Molecular Properties

Compound Name(1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaene;(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol
PubChem CID158447470
Molecular FormulaC46H48O9
Molecular Weight744.88 g/mol
Exact Mass744.33
IUPAC Name(1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaene;(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol
SMILESCOc1cc2c(cc1C)OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)C[C@@H]21.COc1cc2c(cc1C)OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)[C@@H](O)[C@@H]21
InChIInChI=1S/C23H24O5.C23H24O4/c1-12-9-18-15(10-17(12)25-4)20-19(11-26-18)27-22-13-7-8-23(2,3)28-16(13)6-5-14(22)21(20)24;1-13-9-20-17(11-19(13)24-4)16-10-14-5-6-18-15(7-8-23(2,3)27-18)22(14)26-21(16)12-25-20/h5-10,19-21,24H,11H2,1-4H3;5-9,11,16,21H,10,12H2,1-4H3/t19-,20+,21-;16-,21+/m10/s1
InChIKeyHDOIXNJFXUNWCN-UJOYAZTJSA-N
XLogP8.83
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.88
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaene;(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol with MolForge

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Related Compounds

(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol;(1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one
CID 159547024
[(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate
CID 71457424
(3R,4S)-2-ethyl-3-(2-hydroxy-4,5-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-4-ol
CID 130437454
(1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one
CID 70935875
(1R,14R)-3-methoxy-7,7,20,20-tetramethyl-8,12,19,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-2(11),3,5,9,15(24),16,18(23),21-octaene
CID 101316460
(1S,14S)-17-(2-fluoroethoxy)-18-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
CID 130279682
(1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
CID 11270226
(1S,14S)-7,7,18-trimethyl-13-methylidene-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-17-ol
CID 143095082
(1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol
CID 10525276
(5-methoxy-2,2-dimethylchromen-6-yl)-(6-methoxy-7-methyl-2H-chromen-4-yl)methanone
CID 118199572
(3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
CID 118199562
(2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol
CID 25243328

Frequently Asked Questions

What is the IUPAC name of (1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaene;(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol?
The IUPAC name of (1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaene;(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol (CID 158447470) is (1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaene;(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol.
What is the SMILES notation for (1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaene;(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol?
The canonical SMILES for (1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaene;(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol is COc1cc2c(cc1C)OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)C[C@@H]21.COc1cc2c(cc1C)OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)[C@@H](O)[C@@H]21.
What is the InChIKey of (1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaene;(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol?
The InChIKey is HDOIXNJFXUNWCN-UJOYAZTJSA-N. The full InChI is InChI=1S/C23H24O5.C23H24O4/c1-12-9-18-15(10-17(12)25-4)20-19(11-26-18)27-22-13-7-8-23(2,3)28-16(13)6-5-14(22)21(20)24;1-13-9-20-17(11-19(13)24-4)16-10-14-5-6-18-15(7-8-23(2,3)27-18)22(14)26-21(16)12-25-20/h5-10,19-21,24H,11H2,1-4H3;5-9,11,16,21H,10,12H2,1-4H3/t19-,20+,21-;16-,21+/m10/s1.
What are the key properties of (1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaene;(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol?
(1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaene;(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol has a molecular weight of 744.88 g/mol, XLogP of 8.83, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaene;(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol is sourced from PubChem (CID 158447470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).