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

C29H39N3O7S2 — CID 162976574

IUPAC2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-14-(2-hydroxyethyl)-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(c(CCO)c(=O)c5c3OC3CCCC3)[C@H](O)C[C@@H](N=C(N)N)CSSC4)O[C@@H]21
InChIInChI=1S/C29H39N3O7S2/c1-29(36)9-4-7-16-20-24(39-27(16)29)18-13-41-40-12-14(32-28(30)31)11-19(34)23-17(8-10-33)22(35)21(25(18)38-23)26(20)37-15-5-2-3-6-15/h14-16,19,27,33-34,36H,2-13H2,1H3,(H4,30,31,32)/t14-,16-,19-,27+,29-/m1/s1
InChIKeyHXFZCGQDLQSARL-OAESBVJZSA-N
MW605.78 g/mol
LogP3.39
Rot. Bonds5

About 2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-14-(2-hydroxyethyl)-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,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-14-(2-hydroxyethyl)-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 162976574) has the molecular formula C29H39N3O7S2 and a molecular weight of 605.78 g/mol. Its IUPAC name is 2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-14-(2-hydroxyethyl)-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,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-14-(2-hydroxyethyl)-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 CID162976574
Molecular FormulaC29H39N3O7S2
Molecular Weight605.78 g/mol
Exact Mass605.22
IUPAC Name2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-14-(2-hydroxyethyl)-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(c(CCO)c(=O)c5c3OC3CCCC3)[C@H](O)C[C@@H](N=C(N)N)CSSC4)O[C@@H]21
InChIInChI=1S/C29H39N3O7S2/c1-29(36)9-4-7-16-20-24(39-27(16)29)18-13-41-40-12-14(32-28(30)31)11-19(34)23-17(8-10-33)22(35)21(25(18)38-23)26(20)37-15-5-2-3-6-15/h14-16,19,27,33-34,36H,2-13H2,1H3,(H4,30,31,32)/t14-,16-,19-,27+,29-/m1/s1
InChIKeyHXFZCGQDLQSARL-OAESBVJZSA-N
XLogP3.39
TPSA173.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.78
LogP ≤ 53.39
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,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-14-(2-hydroxyethyl)-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,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-14-(2-hydroxyethyl)-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,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-14-(2-hydroxyethyl)-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 162976574) is 2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-14-(2-hydroxyethyl)-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,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-14-(2-hydroxyethyl)-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,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-14-(2-hydroxyethyl)-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(c(CCO)c(=O)c5c3OC3CCCC3)[C@H](O)C[C@@H](N=C(N)N)CSSC4)O[C@@H]21.
What is the InChIKey of 2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-14-(2-hydroxyethyl)-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 HXFZCGQDLQSARL-OAESBVJZSA-N. The full InChI is InChI=1S/C29H39N3O7S2/c1-29(36)9-4-7-16-20-24(39-27(16)29)18-13-41-40-12-14(32-28(30)31)11-19(34)23-17(8-10-33)22(35)21(25(18)38-23)26(20)37-15-5-2-3-6-15/h14-16,19,27,33-34,36H,2-13H2,1H3,(H4,30,31,32)/t14-,16-,19-,27+,29-/m1/s1.
What are the key properties of 2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-14-(2-hydroxyethyl)-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,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-14-(2-hydroxyethyl)-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 605.78 g/mol, XLogP of 3.39, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R,9R,16R,18R)-11-cyclopentyloxy-5,16-dihydroxy-14-(2-hydroxyethyl)-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 162976574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).