2-[11-cyclopentyloxy-5,16-dihydroxy-14-[[4-(hydroxyamino)phenyl]methyl]-18-(hydroxymethyl)-5-methyl-13-oxo-3,24-dioxa-20,21-dithiapentacyclo[13.7.2.02,10.04,9.012,23]tetracosa-1(23),2(10),11,14-tetraen-18-yl]guanidine

C35H44N4O8S2 — CID 162886312

IUPAC2-[11-cyclopentyloxy-5,16-dihydroxy-14-[[4-(hydroxyamino)phenyl]methyl]-18-(hydroxymethyl)-5-methyl-13-oxo-3,24-dioxa-20,21-dithiapentacyclo[13.7.2.02,10.04,9.012,23]tetracosa-1(23),2(10),11,14-tetraen-18-yl]guanidine
SMILESCC1(O)CCCC2c3c(c4c5oc(c(Cc6ccc(NO)cc6)c(=O)c5c3OC3CCCC3)C(O)CC(CO)(N=C(N)N)CSSC4)OC21
InChIInChI=1S/C35H44N4O8S2/c1-34(43)12-4-7-21-25-29(47-32(21)34)23-15-48-49-17-35(16-40,38-33(36)37)14-24(41)28-22(13-18-8-10-19(39-44)11-9-18)27(42)26(30(23)46-28)31(25)45-20-5-2-3-6-20/h8-11,20-21,24,32,39-41,43-44H,2-7,12-17H2,1H3,(H4,36,37,38)
InChIKeySHDKRUHSWVWYEY-UHFFFAOYSA-N
MW712.89 g/mol
LogP4.61
Rot. Bonds7

About 2-[11-cyclopentyloxy-5,16-dihydroxy-14-[[4-(hydroxyamino)phenyl]methyl]-18-(hydroxymethyl)-5-methyl-13-oxo-3,24-dioxa-20,21-dithiapentacyclo[13.7.2.02,10.04,9.012,23]tetracosa-1(23),2(10),11,14-tetraen-18-yl]guanidine

2-[11-cyclopentyloxy-5,16-dihydroxy-14-[[4-(hydroxyamino)phenyl]methyl]-18-(hydroxymethyl)-5-methyl-13-oxo-3,24-dioxa-20,21-dithiapentacyclo[13.7.2.02,10.04,9.012,23]tetracosa-1(23),2(10),11,14-tetraen-18-yl]guanidine (PubChem CID 162886312) has the molecular formula C35H44N4O8S2 and a molecular weight of 712.89 g/mol. Its IUPAC name is 2-[11-cyclopentyloxy-5,16-dihydroxy-14-[[4-(hydroxyamino)phenyl]methyl]-18-(hydroxymethyl)-5-methyl-13-oxo-3,24-dioxa-20,21-dithiapentacyclo[13.7.2.02,10.04,9.012,23]tetracosa-1(23),2(10),11,14-tetraen-18-yl]guanidine.

Molecular Properties

Compound Name2-[11-cyclopentyloxy-5,16-dihydroxy-14-[[4-(hydroxyamino)phenyl]methyl]-18-(hydroxymethyl)-5-methyl-13-oxo-3,24-dioxa-20,21-dithiapentacyclo[13.7.2.02,10.04,9.012,23]tetracosa-1(23),2(10),11,14-tetraen-18-yl]guanidine
PubChem CID162886312
Molecular FormulaC35H44N4O8S2
Molecular Weight712.89 g/mol
Exact Mass712.26
IUPAC Name2-[11-cyclopentyloxy-5,16-dihydroxy-14-[[4-(hydroxyamino)phenyl]methyl]-18-(hydroxymethyl)-5-methyl-13-oxo-3,24-dioxa-20,21-dithiapentacyclo[13.7.2.02,10.04,9.012,23]tetracosa-1(23),2(10),11,14-tetraen-18-yl]guanidine
SMILESCC1(O)CCCC2c3c(c4c5oc(c(Cc6ccc(NO)cc6)c(=O)c5c3OC3CCCC3)C(O)CC(CO)(N=C(N)N)CSSC4)OC21
InChIInChI=1S/C35H44N4O8S2/c1-34(43)12-4-7-21-25-29(47-32(21)34)23-15-48-49-17-35(16-40,38-33(36)37)14-24(41)28-22(13-18-8-10-19(39-44)11-9-18)27(42)26(30(23)46-28)31(25)45-20-5-2-3-6-20/h8-11,20-21,24,32,39-41,43-44H,2-7,12-17H2,1H3,(H4,36,37,38)
InChIKeySHDKRUHSWVWYEY-UHFFFAOYSA-N
XLogP4.61
TPSA206.02 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.89
LogP ≤ 54.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[11-cyclopentyloxy-5,16-dihydroxy-14-[[4-(hydroxyamino)phenyl]methyl]-18-(hydroxymethyl)-5-methyl-13-oxo-3,24-dioxa-20,21-dithiapentacyclo[13.7.2.02,10.04,9.012,23]tetracosa-1(23),2(10),11,14-tetraen-18-yl]guanidine?
The IUPAC name of 2-[11-cyclopentyloxy-5,16-dihydroxy-14-[[4-(hydroxyamino)phenyl]methyl]-18-(hydroxymethyl)-5-methyl-13-oxo-3,24-dioxa-20,21-dithiapentacyclo[13.7.2.02,10.04,9.012,23]tetracosa-1(23),2(10),11,14-tetraen-18-yl]guanidine (CID 162886312) is 2-[11-cyclopentyloxy-5,16-dihydroxy-14-[[4-(hydroxyamino)phenyl]methyl]-18-(hydroxymethyl)-5-methyl-13-oxo-3,24-dioxa-20,21-dithiapentacyclo[13.7.2.02,10.04,9.012,23]tetracosa-1(23),2(10),11,14-tetraen-18-yl]guanidine.
What is the SMILES notation for 2-[11-cyclopentyloxy-5,16-dihydroxy-14-[[4-(hydroxyamino)phenyl]methyl]-18-(hydroxymethyl)-5-methyl-13-oxo-3,24-dioxa-20,21-dithiapentacyclo[13.7.2.02,10.04,9.012,23]tetracosa-1(23),2(10),11,14-tetraen-18-yl]guanidine?
The canonical SMILES for 2-[11-cyclopentyloxy-5,16-dihydroxy-14-[[4-(hydroxyamino)phenyl]methyl]-18-(hydroxymethyl)-5-methyl-13-oxo-3,24-dioxa-20,21-dithiapentacyclo[13.7.2.02,10.04,9.012,23]tetracosa-1(23),2(10),11,14-tetraen-18-yl]guanidine is CC1(O)CCCC2c3c(c4c5oc(c(Cc6ccc(NO)cc6)c(=O)c5c3OC3CCCC3)C(O)CC(CO)(N=C(N)N)CSSC4)OC21.
What is the InChIKey of 2-[11-cyclopentyloxy-5,16-dihydroxy-14-[[4-(hydroxyamino)phenyl]methyl]-18-(hydroxymethyl)-5-methyl-13-oxo-3,24-dioxa-20,21-dithiapentacyclo[13.7.2.02,10.04,9.012,23]tetracosa-1(23),2(10),11,14-tetraen-18-yl]guanidine?
The InChIKey is SHDKRUHSWVWYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O8S2/c1-34(43)12-4-7-21-25-29(47-32(21)34)23-15-48-49-17-35(16-40,38-33(36)37)14-24(41)28-22(13-18-8-10-19(39-44)11-9-18)27(42)26(30(23)46-28)31(25)45-20-5-2-3-6-20/h8-11,20-21,24,32,39-41,43-44H,2-7,12-17H2,1H3,(H4,36,37,38).
What are the key properties of 2-[11-cyclopentyloxy-5,16-dihydroxy-14-[[4-(hydroxyamino)phenyl]methyl]-18-(hydroxymethyl)-5-methyl-13-oxo-3,24-dioxa-20,21-dithiapentacyclo[13.7.2.02,10.04,9.012,23]tetracosa-1(23),2(10),11,14-tetraen-18-yl]guanidine?
2-[11-cyclopentyloxy-5,16-dihydroxy-14-[[4-(hydroxyamino)phenyl]methyl]-18-(hydroxymethyl)-5-methyl-13-oxo-3,24-dioxa-20,21-dithiapentacyclo[13.7.2.02,10.04,9.012,23]tetracosa-1(23),2(10),11,14-tetraen-18-yl]guanidine has a molecular weight of 712.89 g/mol, XLogP of 4.61, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-cyclopentyloxy-5,16-dihydroxy-14-[[4-(hydroxyamino)phenyl]methyl]-18-(hydroxymethyl)-5-methyl-13-oxo-3,24-dioxa-20,21-dithiapentacyclo[13.7.2.02,10.04,9.012,23]tetracosa-1(23),2(10),11,14-tetraen-18-yl]guanidine is sourced from PubChem (CID 162886312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).