2-[(5R,13R,15R,18R)-2-cyclopentyloxy-15-hydroxy-18-[4-(hydroxyamino)phenyl]-5-(2-hydroxypropan-2-yl)-23-oxo-6,21-dioxa-10,11-dithiapentacyclo[17.3.1.03,7.08,22.015,20]tricosa-1,3(7),8(22),19-tetraen-13-yl]guanidine

C34H42N4O7S2 — CID 162794712

IUPAC2-[(5R,13R,15R,18R)-2-cyclopentyloxy-15-hydroxy-18-[4-(hydroxyamino)phenyl]-5-(2-hydroxypropan-2-yl)-23-oxo-6,21-dioxa-10,11-dithiapentacyclo[17.3.1.03,7.08,22.015,20]tricosa-1,3(7),8(22),19-tetraen-13-yl]guanidine
SMILESCC(C)(O)[C@H]1Cc2c(c3c4oc5c(c(=O)c4c2OC2CCCC2)[C@@H](c2ccc(NO)cc2)CC[C@@]5(O)C[C@@H](N=C(N)N)CSSC3)O1
InChIInChI=1S/C34H42N4O7S2/c1-33(2,40)24-13-22-28(44-24)23-16-47-46-15-19(37-32(35)36)14-34(41)12-11-21(17-7-9-18(38-42)10-8-17)25-27(39)26(30(23)45-31(25)34)29(22)43-20-5-3-4-6-20/h7-10,19-21,24,38,40-42H,3-6,11-16H2,1-2H3,(H4,35,36,37)/t19-,21-,24-,34-/m1/s1
InChIKeyYPWKKJCRGDZUJG-ASZFEMGFSA-N
MW682.87 g/mol
LogP5.03
Rot. Bonds6

About 2-[(5R,13R,15R,18R)-2-cyclopentyloxy-15-hydroxy-18-[4-(hydroxyamino)phenyl]-5-(2-hydroxypropan-2-yl)-23-oxo-6,21-dioxa-10,11-dithiapentacyclo[17.3.1.03,7.08,22.015,20]tricosa-1,3(7),8(22),19-tetraen-13-yl]guanidine

2-[(5R,13R,15R,18R)-2-cyclopentyloxy-15-hydroxy-18-[4-(hydroxyamino)phenyl]-5-(2-hydroxypropan-2-yl)-23-oxo-6,21-dioxa-10,11-dithiapentacyclo[17.3.1.03,7.08,22.015,20]tricosa-1,3(7),8(22),19-tetraen-13-yl]guanidine (PubChem CID 162794712) has the molecular formula C34H42N4O7S2 and a molecular weight of 682.87 g/mol. Its IUPAC name is 2-[(5R,13R,15R,18R)-2-cyclopentyloxy-15-hydroxy-18-[4-(hydroxyamino)phenyl]-5-(2-hydroxypropan-2-yl)-23-oxo-6,21-dioxa-10,11-dithiapentacyclo[17.3.1.03,7.08,22.015,20]tricosa-1,3(7),8(22),19-tetraen-13-yl]guanidine.

Molecular Properties

Compound Name2-[(5R,13R,15R,18R)-2-cyclopentyloxy-15-hydroxy-18-[4-(hydroxyamino)phenyl]-5-(2-hydroxypropan-2-yl)-23-oxo-6,21-dioxa-10,11-dithiapentacyclo[17.3.1.03,7.08,22.015,20]tricosa-1,3(7),8(22),19-tetraen-13-yl]guanidine
PubChem CID162794712
Molecular FormulaC34H42N4O7S2
Molecular Weight682.87 g/mol
Exact Mass682.25
IUPAC Name2-[(5R,13R,15R,18R)-2-cyclopentyloxy-15-hydroxy-18-[4-(hydroxyamino)phenyl]-5-(2-hydroxypropan-2-yl)-23-oxo-6,21-dioxa-10,11-dithiapentacyclo[17.3.1.03,7.08,22.015,20]tricosa-1,3(7),8(22),19-tetraen-13-yl]guanidine
SMILESCC(C)(O)[C@H]1Cc2c(c3c4oc5c(c(=O)c4c2OC2CCCC2)[C@@H](c2ccc(NO)cc2)CC[C@@]5(O)C[C@@H](N=C(N)N)CSSC3)O1
InChIInChI=1S/C34H42N4O7S2/c1-33(2,40)24-13-22-28(44-24)23-16-47-46-15-19(37-32(35)36)14-34(41)12-11-21(17-7-9-18(38-42)10-8-17)25-27(39)26(30(23)45-31(25)34)29(22)43-20-5-3-4-6-20/h7-10,19-21,24,38,40-42H,3-6,11-16H2,1-2H3,(H4,35,36,37)/t19-,21-,24-,34-/m1/s1
InChIKeyYPWKKJCRGDZUJG-ASZFEMGFSA-N
XLogP5.03
TPSA185.79 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 55.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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-[(5R,13R,15R,18R)-2-cyclopentyloxy-15-hydroxy-18-[4-(hydroxyamino)phenyl]-5-(2-hydroxypropan-2-yl)-23-oxo-6,21-dioxa-10,11-dithiapentacyclo[17.3.1.03,7.08,22.015,20]tricosa-1,3(7),8(22),19-tetraen-13-yl]guanidine?
The IUPAC name of 2-[(5R,13R,15R,18R)-2-cyclopentyloxy-15-hydroxy-18-[4-(hydroxyamino)phenyl]-5-(2-hydroxypropan-2-yl)-23-oxo-6,21-dioxa-10,11-dithiapentacyclo[17.3.1.03,7.08,22.015,20]tricosa-1,3(7),8(22),19-tetraen-13-yl]guanidine (CID 162794712) is 2-[(5R,13R,15R,18R)-2-cyclopentyloxy-15-hydroxy-18-[4-(hydroxyamino)phenyl]-5-(2-hydroxypropan-2-yl)-23-oxo-6,21-dioxa-10,11-dithiapentacyclo[17.3.1.03,7.08,22.015,20]tricosa-1,3(7),8(22),19-tetraen-13-yl]guanidine.
What is the SMILES notation for 2-[(5R,13R,15R,18R)-2-cyclopentyloxy-15-hydroxy-18-[4-(hydroxyamino)phenyl]-5-(2-hydroxypropan-2-yl)-23-oxo-6,21-dioxa-10,11-dithiapentacyclo[17.3.1.03,7.08,22.015,20]tricosa-1,3(7),8(22),19-tetraen-13-yl]guanidine?
The canonical SMILES for 2-[(5R,13R,15R,18R)-2-cyclopentyloxy-15-hydroxy-18-[4-(hydroxyamino)phenyl]-5-(2-hydroxypropan-2-yl)-23-oxo-6,21-dioxa-10,11-dithiapentacyclo[17.3.1.03,7.08,22.015,20]tricosa-1,3(7),8(22),19-tetraen-13-yl]guanidine is CC(C)(O)[C@H]1Cc2c(c3c4oc5c(c(=O)c4c2OC2CCCC2)[C@@H](c2ccc(NO)cc2)CC[C@@]5(O)C[C@@H](N=C(N)N)CSSC3)O1.
What is the InChIKey of 2-[(5R,13R,15R,18R)-2-cyclopentyloxy-15-hydroxy-18-[4-(hydroxyamino)phenyl]-5-(2-hydroxypropan-2-yl)-23-oxo-6,21-dioxa-10,11-dithiapentacyclo[17.3.1.03,7.08,22.015,20]tricosa-1,3(7),8(22),19-tetraen-13-yl]guanidine?
The InChIKey is YPWKKJCRGDZUJG-ASZFEMGFSA-N. The full InChI is InChI=1S/C34H42N4O7S2/c1-33(2,40)24-13-22-28(44-24)23-16-47-46-15-19(37-32(35)36)14-34(41)12-11-21(17-7-9-18(38-42)10-8-17)25-27(39)26(30(23)45-31(25)34)29(22)43-20-5-3-4-6-20/h7-10,19-21,24,38,40-42H,3-6,11-16H2,1-2H3,(H4,35,36,37)/t19-,21-,24-,34-/m1/s1.
What are the key properties of 2-[(5R,13R,15R,18R)-2-cyclopentyloxy-15-hydroxy-18-[4-(hydroxyamino)phenyl]-5-(2-hydroxypropan-2-yl)-23-oxo-6,21-dioxa-10,11-dithiapentacyclo[17.3.1.03,7.08,22.015,20]tricosa-1,3(7),8(22),19-tetraen-13-yl]guanidine?
2-[(5R,13R,15R,18R)-2-cyclopentyloxy-15-hydroxy-18-[4-(hydroxyamino)phenyl]-5-(2-hydroxypropan-2-yl)-23-oxo-6,21-dioxa-10,11-dithiapentacyclo[17.3.1.03,7.08,22.015,20]tricosa-1,3(7),8(22),19-tetraen-13-yl]guanidine has a molecular weight of 682.87 g/mol, XLogP of 5.03, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,13R,15R,18R)-2-cyclopentyloxy-15-hydroxy-18-[4-(hydroxyamino)phenyl]-5-(2-hydroxypropan-2-yl)-23-oxo-6,21-dioxa-10,11-dithiapentacyclo[17.3.1.03,7.08,22.015,20]tricosa-1,3(7),8(22),19-tetraen-13-yl]guanidine is sourced from PubChem (CID 162794712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).