(1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene

C22H22O7 — CID 162986275

IUPAC(1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene
SMILESCOc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)[C@H]1OC[C@@H](C3)[C@@H]1C)OCO2
InChIInChI=1S/C22H22O7/c1-10-12-4-11-5-14-19(28-8-26-14)21(23-2)16(11)17-13(18(10)25-7-12)6-15-20(22(17)24-3)29-9-27-15/h5-6,10,12,18H,4,7-9H2,1-3H3/t10-,12+,18-/m0/s1
InChIKeyZXZUDTYLUHGDRO-NMOXLHADSA-N
MW398.41 g/mol
LogP3.71
Rot. Bonds2

About (1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene

(1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene (PubChem CID 162986275) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is (1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene.

Molecular Properties

Compound Name(1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene
PubChem CID162986275
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name(1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene
SMILESCOc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)[C@H]1OC[C@@H](C3)[C@@H]1C)OCO2
InChIInChI=1S/C22H22O7/c1-10-12-4-11-5-14-19(28-8-26-14)21(23-2)16(11)17-13(18(10)25-7-12)6-15-20(22(17)24-3)29-9-27-15/h5-6,10,12,18H,4,7-9H2,1-3H3/t10-,12+,18-/m0/s1
InChIKeyZXZUDTYLUHGDRO-NMOXLHADSA-N
XLogP3.71
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene with MolForge

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Related Compounds

(1R,17R,18R,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene
CID 98394392
(1R,17R,18S,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene
CID 98263767
(1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol
CID 162928828
(8R,9S,10S)-3,4,5,8,19-pentamethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene
CID 46192500
[(11R,12S,13S)-12-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] 2-methylbut-2-enoate
CID 3001654
[(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate
CID 24905754
dimethyl (12S,13S)-3,22-dimethoxy-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaene-12,13-dicarboxylate
CID 134831926
[(8S,9R,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
CID 162878860
[(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate
CID 57333724
[(9S,10R)-9-(hydroxymethyl)-3,4,5,19-tetramethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-10-yl]methanol
CID 10972085
(9S,10S,11S)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-phenoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-10-ol
CID 5317802
3,4,5,19-tetramethoxy-9,10-dimethyl-8-phenoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol
CID 78384999

Frequently Asked Questions

What is the IUPAC name of (1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene?
The IUPAC name of (1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene (CID 162986275) is (1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene.
What is the SMILES notation for (1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene?
The canonical SMILES for (1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene is COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)[C@H]1OC[C@@H](C3)[C@@H]1C)OCO2.
What is the InChIKey of (1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene?
The InChIKey is ZXZUDTYLUHGDRO-NMOXLHADSA-N. The full InChI is InChI=1S/C22H22O7/c1-10-12-4-11-5-14-19(28-8-26-14)21(23-2)16(11)17-13(18(10)25-7-12)6-15-20(22(17)24-3)29-9-27-15/h5-6,10,12,18H,4,7-9H2,1-3H3/t10-,12+,18-/m0/s1.
What are the key properties of (1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene?
(1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene has a molecular weight of 398.41 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene is sourced from PubChem (CID 162986275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).