(1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene

C39H36O6 — CID 10531635

IUPAC(1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene
SMILESCOc1ccc(OC)c2c1[C@H]1C[C@@H]2c2c1c1c(c3c2[C@@H]2C[C@H]3c3c(OC)ccc(OC)c32)[C@H]2C[C@@H]1c1c(OC)ccc(OC)c12
InChIInChI=1S/C39H36O6/c1-40-22-7-8-23(41-2)29-17-13-16(28(22)29)34-35(17)37-19-15-21(33-27(45-6)12-11-25(43-4)31(19)33)39(37)38-20-14-18(36(34)38)30-24(42-3)9-10-26(44-5)32(20)30/h7-12,16-21H,13-15H2,1-6H3/t16-,17+,18-,19-,20+,21+
InChIKeyXMNRMFHVSPDNME-FCHSSTLOSA-N
MW600.71 g/mol
LogP7.68
Rot. Bonds6

About (1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene

(1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene (PubChem CID 10531635) has the molecular formula C39H36O6 and a molecular weight of 600.71 g/mol. Its IUPAC name is (1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene.

Molecular Properties

Compound Name(1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene
PubChem CID10531635
Molecular FormulaC39H36O6
Molecular Weight600.71 g/mol
Exact Mass600.25
IUPAC Name(1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene
SMILESCOc1ccc(OC)c2c1[C@H]1C[C@@H]2c2c1c1c(c3c2[C@@H]2C[C@H]3c3c(OC)ccc(OC)c32)[C@H]2C[C@@H]1c1c(OC)ccc(OC)c12
InChIInChI=1S/C39H36O6/c1-40-22-7-8-23(41-2)29-17-13-16(28(22)29)34-35(17)37-19-15-21(33-27(45-6)12-11-25(43-4)31(19)33)39(37)38-20-14-18(36(34)38)30-24(42-3)9-10-26(44-5)32(20)30/h7-12,16-21H,13-15H2,1-6H3/t16-,17+,18-,19-,20+,21+
InChIKeyXMNRMFHVSPDNME-FCHSSTLOSA-N
XLogP7.68
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene?
The IUPAC name of (1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene (CID 10531635) is (1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene.
What is the SMILES notation for (1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene?
The canonical SMILES for (1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene is COc1ccc(OC)c2c1[C@H]1C[C@@H]2c2c1c1c(c3c2[C@@H]2C[C@H]3c3c(OC)ccc(OC)c32)[C@H]2C[C@@H]1c1c(OC)ccc(OC)c12.
What is the InChIKey of (1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene?
The InChIKey is XMNRMFHVSPDNME-FCHSSTLOSA-N. The full InChI is InChI=1S/C39H36O6/c1-40-22-7-8-23(41-2)29-17-13-16(28(22)29)34-35(17)37-19-15-21(33-27(45-6)12-11-25(43-4)31(19)33)39(37)38-20-14-18(36(34)38)30-24(42-3)9-10-26(44-5)32(20)30/h7-12,16-21H,13-15H2,1-6H3/t16-,17+,18-,19-,20+,21+.
What are the key properties of (1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene?
(1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene has a molecular weight of 600.71 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene is sourced from PubChem (CID 10531635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).