2-[7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxospiro[3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraene-13,1'-cyclopentane]-14-yl]guanidine

C30H41N3O7S2 — CID 163076826

IUPAC2-[7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxospiro[3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraene-13,1'-cyclopentane]-14-yl]guanidine
SMILESCC(C)(O)C1Cc2c(c3c4oc(cc(=O)c4c2OC2CCCC2)C(O)C2(CCCC2)C(CO)(N=C(N)N)CSSC3)O1
InChIInChI=1S/C30H41N3O7S2/c1-28(2,37)21-11-17-23(40-21)18-13-41-42-15-30(14-34,33-27(31)32)29(9-5-6-10-29)26(36)20-12-19(35)22(25(18)39-20)24(17)38-16-7-3-4-8-16/h12,16,21,26,34,36-37H,3-11,13-15H2,1-2H3,(H4,31,32,33)
InChIKeyGXXFDQXEMUIPIZ-UHFFFAOYSA-N
MW619.81 g/mol
LogP3.68
Rot. Bonds5

About 2-[7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxospiro[3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraene-13,1'-cyclopentane]-14-yl]guanidine

2-[7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxospiro[3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraene-13,1'-cyclopentane]-14-yl]guanidine (PubChem CID 163076826) has the molecular formula C30H41N3O7S2 and a molecular weight of 619.81 g/mol. Its IUPAC name is 2-[7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxospiro[3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraene-13,1'-cyclopentane]-14-yl]guanidine.

Molecular Properties

Compound Name2-[7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxospiro[3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraene-13,1'-cyclopentane]-14-yl]guanidine
PubChem CID163076826
Molecular FormulaC30H41N3O7S2
Molecular Weight619.81 g/mol
Exact Mass619.24
IUPAC Name2-[7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxospiro[3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraene-13,1'-cyclopentane]-14-yl]guanidine
SMILESCC(C)(O)C1Cc2c(c3c4oc(cc(=O)c4c2OC2CCCC2)C(O)C2(CCCC2)C(CO)(N=C(N)N)CSSC3)O1
InChIInChI=1S/C30H41N3O7S2/c1-28(2,37)21-11-17-23(40-21)18-13-41-42-15-30(14-34,33-27(31)32)29(9-5-6-10-29)26(36)20-12-19(35)22(25(18)39-20)24(17)38-16-7-3-4-8-16/h12,16,21,26,34,36-37H,3-11,13-15H2,1-2H3,(H4,31,32,33)
InChIKeyGXXFDQXEMUIPIZ-UHFFFAOYSA-N
XLogP3.68
TPSA173.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.81
LogP ≤ 53.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxospiro[3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraene-13,1'-cyclopentane]-14-yl]guanidine?
The IUPAC name of 2-[7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxospiro[3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraene-13,1'-cyclopentane]-14-yl]guanidine (CID 163076826) is 2-[7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxospiro[3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraene-13,1'-cyclopentane]-14-yl]guanidine.
What is the SMILES notation for 2-[7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxospiro[3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraene-13,1'-cyclopentane]-14-yl]guanidine?
The canonical SMILES for 2-[7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxospiro[3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraene-13,1'-cyclopentane]-14-yl]guanidine is CC(C)(O)C1Cc2c(c3c4oc(cc(=O)c4c2OC2CCCC2)C(O)C2(CCCC2)C(CO)(N=C(N)N)CSSC3)O1.
What is the InChIKey of 2-[7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxospiro[3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraene-13,1'-cyclopentane]-14-yl]guanidine?
The InChIKey is GXXFDQXEMUIPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O7S2/c1-28(2,37)21-11-17-23(40-21)18-13-41-42-15-30(14-34,33-27(31)32)29(9-5-6-10-29)26(36)20-12-19(35)22(25(18)39-20)24(17)38-16-7-3-4-8-16/h12,16,21,26,34,36-37H,3-11,13-15H2,1-2H3,(H4,31,32,33).
What are the key properties of 2-[7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxospiro[3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraene-13,1'-cyclopentane]-14-yl]guanidine?
2-[7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxospiro[3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraene-13,1'-cyclopentane]-14-yl]guanidine has a molecular weight of 619.81 g/mol, XLogP of 3.68, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxospiro[3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraene-13,1'-cyclopentane]-14-yl]guanidine is sourced from PubChem (CID 163076826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).