2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-5-methyl-14-(3-methylbutyl)-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

C32H45N3O6S2 — CID 162794617

IUPAC2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-5-methyl-14-(3-methylbutyl)-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
SMILESCC(C)CCc1c2oc3c(c4c(c(OC5CCCC5)c3c1=O)[C@H]1CCC[C@@](C)(O)[C@H]1O4)CSSC[C@H](N=C(N)N)C[C@H]2O
InChIInChI=1S/C32H45N3O6S2/c1-16(2)10-11-20-25(37)24-28-21(15-43-42-14-17(35-31(33)34)13-22(36)26(20)40-28)27-23(29(24)39-18-7-4-5-8-18)19-9-6-12-32(3,38)30(19)41-27/h16-19,22,30,36,38H,4-15H2,1-3H3,(H4,33,34,35)/t17-,19-,22-,30+,32-/m1/s1
InChIKeyHDQFXYHJZGYSJY-ZPXRLXNFSA-N
MW631.86 g/mol
LogP5.44
Rot. Bonds6

About 2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-5-methyl-14-(3-methylbutyl)-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-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-5-methyl-14-(3-methylbutyl)-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 162794617) has the molecular formula C32H45N3O6S2 and a molecular weight of 631.86 g/mol. Its IUPAC name is 2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-5-methyl-14-(3-methylbutyl)-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-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-5-methyl-14-(3-methylbutyl)-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 CID162794617
Molecular FormulaC32H45N3O6S2
Molecular Weight631.86 g/mol
Exact Mass631.27
IUPAC Name2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-5-methyl-14-(3-methylbutyl)-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
SMILESCC(C)CCc1c2oc3c(c4c(c(OC5CCCC5)c3c1=O)[C@H]1CCC[C@@](C)(O)[C@H]1O4)CSSC[C@H](N=C(N)N)C[C@H]2O
InChIInChI=1S/C32H45N3O6S2/c1-16(2)10-11-20-25(37)24-28-21(15-43-42-14-17(35-31(33)34)13-22(36)26(20)40-28)27-23(29(24)39-18-7-4-5-8-18)19-9-6-12-32(3,38)30(19)41-27/h16-19,22,30,36,38H,4-15H2,1-3H3,(H4,33,34,35)/t17-,19-,22-,30+,32-/m1/s1
InChIKeyHDQFXYHJZGYSJY-ZPXRLXNFSA-N
XLogP5.44
TPSA153.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.86
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

Analyze 2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-5-methyl-14-(3-methylbutyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-5-methyl-14-(3-methylbutyl)-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-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-5-methyl-14-(3-methylbutyl)-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 162794617) is 2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-5-methyl-14-(3-methylbutyl)-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-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-5-methyl-14-(3-methylbutyl)-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-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-5-methyl-14-(3-methylbutyl)-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 CC(C)CCc1c2oc3c(c4c(c(OC5CCCC5)c3c1=O)[C@H]1CCC[C@@](C)(O)[C@H]1O4)CSSC[C@H](N=C(N)N)C[C@H]2O.
What is the InChIKey of 2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-5-methyl-14-(3-methylbutyl)-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 HDQFXYHJZGYSJY-ZPXRLXNFSA-N. The full InChI is InChI=1S/C32H45N3O6S2/c1-16(2)10-11-20-25(37)24-28-21(15-43-42-14-17(35-31(33)34)13-22(36)26(20)40-28)27-23(29(24)39-18-7-4-5-8-18)19-9-6-12-32(3,38)30(19)41-27/h16-19,22,30,36,38H,4-15H2,1-3H3,(H4,33,34,35)/t17-,19-,22-,30+,32-/m1/s1.
What are the key properties of 2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-5-methyl-14-(3-methylbutyl)-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-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-5-methyl-14-(3-methylbutyl)-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 631.86 g/mol, XLogP of 5.44, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-5-methyl-14-(3-methylbutyl)-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 162794617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).