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

C28H37N3O7S2 — CID 162793480

IUPAC2-[(4S,5S,9S,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-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
SMILESC[C@]1(O)CCC[C@H]2c3c(c4c5oc(cc(=O)c5c3OC3CCCC3)[C@H](O)C[C@](CO)(N=C(N)N)CSSC4)O[C@@H]21
InChIInChI=1S/C28H37N3O7S2/c1-27(35)8-4-7-15-20-22(38-25(15)27)16-11-39-40-13-28(12-32,31-26(29)30)10-18(34)19-9-17(33)21(23(16)37-19)24(20)36-14-5-2-3-6-14/h9,14-15,18,25,32,34-35H,2-8,10-13H2,1H3,(H4,29,30,31)/t15-,18+,25-,27-,28+/m0/s1
InChIKeyYMAOXYXIKAVRFJ-AKIFTPRRSA-N
MW591.75 g/mol
LogP3.22
Rot. Bonds4

About 2-[(4S,5S,9S,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-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-[(4S,5S,9S,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-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 162793480) has the molecular formula C28H37N3O7S2 and a molecular weight of 591.75 g/mol. Its IUPAC name is 2-[(4S,5S,9S,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-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-[(4S,5S,9S,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-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 CID162793480
Molecular FormulaC28H37N3O7S2
Molecular Weight591.75 g/mol
Exact Mass591.21
IUPAC Name2-[(4S,5S,9S,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-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
SMILESC[C@]1(O)CCC[C@H]2c3c(c4c5oc(cc(=O)c5c3OC3CCCC3)[C@H](O)C[C@](CO)(N=C(N)N)CSSC4)O[C@@H]21
InChIInChI=1S/C28H37N3O7S2/c1-27(35)8-4-7-15-20-22(38-25(15)27)16-11-39-40-13-28(12-32,31-26(29)30)10-18(34)19-9-17(33)21(23(16)37-19)24(20)36-14-5-2-3-6-14/h9,14-15,18,25,32,34-35H,2-8,10-13H2,1H3,(H4,29,30,31)/t15-,18+,25-,27-,28+/m0/s1
InChIKeyYMAOXYXIKAVRFJ-AKIFTPRRSA-N
XLogP3.22
TPSA173.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.75
LogP ≤ 53.22
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'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S,9S,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-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-[(4S,5S,9S,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-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 162793480) is 2-[(4S,5S,9S,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-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-[(4S,5S,9S,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-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-[(4S,5S,9S,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-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 C[C@]1(O)CCC[C@H]2c3c(c4c5oc(cc(=O)c5c3OC3CCCC3)[C@H](O)C[C@](CO)(N=C(N)N)CSSC4)O[C@@H]21.
What is the InChIKey of 2-[(4S,5S,9S,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-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 YMAOXYXIKAVRFJ-AKIFTPRRSA-N. The full InChI is InChI=1S/C28H37N3O7S2/c1-27(35)8-4-7-15-20-22(38-25(15)27)16-11-39-40-13-28(12-32,31-26(29)30)10-18(34)19-9-17(33)21(23(16)37-19)24(20)36-14-5-2-3-6-14/h9,14-15,18,25,32,34-35H,2-8,10-13H2,1H3,(H4,29,30,31)/t15-,18+,25-,27-,28+/m0/s1.
What are the key properties of 2-[(4S,5S,9S,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-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-[(4S,5S,9S,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-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 591.75 g/mol, XLogP of 3.22, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S,9S,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-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 162793480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).