(5,21,26-trimethyl-32-oxa-2,9-dithia-5,6,12,18,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11(19),12,20,22,24,27,33(41),34,36,38-tridecaen-27-yl)methoxymethanol

About (5,21,26-trimethyl-32-oxa-2,9-dithia-5,6,12,18,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11(19),12,20,22,24,27,33(41),34,36,38-tridecaen-27-yl)methoxymethanol

(5,21,26-trimethyl-32-oxa-2,9-dithia-5,6,12,18,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11(19),12,20,22,24,27,33(41),34,36,38-tridecaen-27-yl)methoxymethanol (PubChem CID 167061176) has the molecular formula C39H43N5O3S2 and a molecular weight of 693.94 g/mol. Its IUPAC name is (5,21,26-trimethyl-32-oxa-2,9-dithia-5,6,12,18,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11(19),12,20,22,24,27,33(41),34,36,38-tridecaen-27-yl)methoxymethanol.

Molecular Properties

Compound Name	(5,21,26-trimethyl-32-oxa-2,9-dithia-5,6,12,18,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11(19),12,20,22,24,27,33(41),34,36,38-tridecaen-27-yl)methoxymethanol
PubChem CID	167061176
Molecular Formula	C39H43N5O3S2
Molecular Weight	693.94 g/mol
Exact Mass	693.28
IUPAC Name	(5,21,26-trimethyl-32-oxa-2,9-dithia-5,6,12,18,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11(19),12,20,22,24,27,33(41),34,36,38-tridecaen-27-yl)methoxymethanol
SMILES	Cc1ccc2c3c(COCO)n(C)c2c1-c1c(nc2n1CCCC2)CSCc1cc(n(C)n1)CSc1cc(c2ccccc2c1)OCCC3
InChI	InChI=1S/C39H43N5O3S2/c1-25-13-14-32-31-11-8-16-47-35-19-29(17-26-9-4-5-10-30(26)35)49-22-28-18-27(41-43(28)3)21-48-23-33-39(44-15-7-6-12-36(44)40-33)37(25)38(32)42(2)34(31)20-46-24-45/h4-5,9-10,13-14,17-19,45H,6-8,11-12,15-16,20-24H2,1-3H3
InChIKey	VJVWPNILGOKYGL-UHFFFAOYSA-N
XLogP	8.09
TPSA	79.26 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	3
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.94
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5,21,26-trimethyl-32-oxa-2,9-dithia-5,6,12,18,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11(19),12,20,22,24,27,33(41),34,36,38-tridecaen-27-yl)methoxymethanol?

The IUPAC name of (5,21,26-trimethyl-32-oxa-2,9-dithia-5,6,12,18,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11(19),12,20,22,24,27,33(41),34,36,38-tridecaen-27-yl)methoxymethanol (CID 167061176) is (5,21,26-trimethyl-32-oxa-2,9-dithia-5,6,12,18,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11(19),12,20,22,24,27,33(41),34,36,38-tridecaen-27-yl)methoxymethanol.

What is the SMILES notation for (5,21,26-trimethyl-32-oxa-2,9-dithia-5,6,12,18,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11(19),12,20,22,24,27,33(41),34,36,38-tridecaen-27-yl)methoxymethanol?

The canonical SMILES for (5,21,26-trimethyl-32-oxa-2,9-dithia-5,6,12,18,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11(19),12,20,22,24,27,33(41),34,36,38-tridecaen-27-yl)methoxymethanol is Cc1ccc2c3c(COCO)n(C)c2c1-c1c(nc2n1CCCC2)CSCc1cc(n(C)n1)CSc1cc(c2ccccc2c1)OCCC3.

What is the InChIKey of (5,21,26-trimethyl-32-oxa-2,9-dithia-5,6,12,18,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11(19),12,20,22,24,27,33(41),34,36,38-tridecaen-27-yl)methoxymethanol?

The InChIKey is VJVWPNILGOKYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O3S2/c1-25-13-14-32-31-11-8-16-47-35-19-29(17-26-9-4-5-10-30(26)35)49-22-28-18-27(41-43(28)3)21-48-23-33-39(44-15-7-6-12-36(44)40-33)37(25)38(32)42(2)34(31)20-46-24-45/h4-5,9-10,13-14,17-19,45H,6-8,11-12,15-16,20-24H2,1-3H3.

What are the key properties of (5,21,26-trimethyl-32-oxa-2,9-dithia-5,6,12,18,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11(19),12,20,22,24,27,33(41),34,36,38-tridecaen-27-yl)methoxymethanol?

(5,21,26-trimethyl-32-oxa-2,9-dithia-5,6,12,18,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11(19),12,20,22,24,27,33(41),34,36,38-tridecaen-27-yl)methoxymethanol has a molecular weight of 693.94 g/mol, XLogP of 8.09, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5,21,26-trimethyl-32-oxa-2,9-dithia-5,6,12,18,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11(19),12,20,22,24,27,33(41),34,36,38-tridecaen-27-yl)methoxymethanol is sourced from PubChem (CID 167061176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).