2-[(4R,12R,14S)-7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-10-(2-oxoethyl)-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine

C28H37N3O8S2 — CID 162933848

IUPAC2-[(4R,12R,14S)-7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-10-(2-oxoethyl)-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine
SMILESCC(C)(O)[C@H]1Cc2c(c3c4oc(c(CC=O)c(=O)c4c2OC2CCCC2)[C@H](O)C[C@@](CO)(N=C(N)N)CSSC3)O1
InChIInChI=1S/C28H37N3O8S2/c1-27(2,36)19-9-16-22(38-19)17-11-40-41-13-28(12-33,31-26(29)30)10-18(34)23-15(7-8-32)21(35)20(25(17)39-23)24(16)37-14-5-3-4-6-14/h8,14,18-19,33-34,36H,3-7,9-13H2,1-2H3,(H4,29,30,31)/t18-,19-,28+/m1/s1
InChIKeyOWGOENWPBRFJLX-BCRFLOQVSA-N
MW607.75 g/mol
LogP2.25
Rot. Bonds7

About 2-[(4R,12R,14S)-7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-10-(2-oxoethyl)-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine

2-[(4R,12R,14S)-7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-10-(2-oxoethyl)-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine (PubChem CID 162933848) has the molecular formula C28H37N3O8S2 and a molecular weight of 607.75 g/mol. Its IUPAC name is 2-[(4R,12R,14S)-7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-10-(2-oxoethyl)-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine.

Molecular Properties

Compound Name2-[(4R,12R,14S)-7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-10-(2-oxoethyl)-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine
PubChem CID162933848
Molecular FormulaC28H37N3O8S2
Molecular Weight607.75 g/mol
Exact Mass607.20
IUPAC Name2-[(4R,12R,14S)-7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-10-(2-oxoethyl)-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine
SMILESCC(C)(O)[C@H]1Cc2c(c3c4oc(c(CC=O)c(=O)c4c2OC2CCCC2)[C@H](O)C[C@@](CO)(N=C(N)N)CSSC3)O1
InChIInChI=1S/C28H37N3O8S2/c1-27(2,36)19-9-16-22(38-19)17-11-40-41-13-28(12-33,31-26(29)30)10-18(34)23-15(7-8-32)21(35)20(25(17)39-23)24(16)37-14-5-3-4-6-14/h8,14,18-19,33-34,36H,3-7,9-13H2,1-2H3,(H4,29,30,31)/t18-,19-,28+/m1/s1
InChIKeyOWGOENWPBRFJLX-BCRFLOQVSA-N
XLogP2.25
TPSA190.83 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(4R,12R,14S)-7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-10-(2-oxoethyl)-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4R,12R,14R)-7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine
CID 162793905
2-[(4R,12R,14R)-7-cyclopentyloxy-12-hydroxy-10-(2-hydroxyethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine
CID 162794663
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
2-[7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxospiro[3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraene-13,1'-cyclopentane]-14-yl]guanidine
CID 163076826
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
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
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
4-cyclopentyloxy-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-9-propan-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 162802262
(2R)-4-cyclopentyloxy-6-[[4-(hydroxyamino)phenyl]methyl]-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 163064844
(2R)-4-cyclopentyloxy-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 162826084
2-[(4S,8S,9S,17S,19R,22S)-2-cyclopentyloxy-8,19-dihydroxy-22-[4-(hydroxyamino)phenyl]-8-methyl-27-oxo-10,25-dioxa-14,15-dithiahexacyclo[21.3.1.03,11.04,9.012,26.019,24]heptacosa-1,3(11),12(26),23-tetraen-17-yl]guanidine
CID 162793849
2-[2-cyclopentyloxy-8,19-dihydroxy-22-[4-(hydroxyamino)phenyl]-13,17-bis(hydroxymethyl)-8-methyl-27-oxospiro[10,25-dioxa-14,15-dithiahexacyclo[21.3.1.03,11.04,9.012,26.019,24]heptacosa-1(26),2,11,20,23-pentaene-18,1'-cyclopentane]-17-yl]guanidine
CID 162791826

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,12R,14S)-7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-10-(2-oxoethyl)-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine?
The IUPAC name of 2-[(4R,12R,14S)-7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-10-(2-oxoethyl)-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine (CID 162933848) is 2-[(4R,12R,14S)-7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-10-(2-oxoethyl)-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine.
What is the SMILES notation for 2-[(4R,12R,14S)-7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-10-(2-oxoethyl)-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine?
The canonical SMILES for 2-[(4R,12R,14S)-7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-10-(2-oxoethyl)-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine is CC(C)(O)[C@H]1Cc2c(c3c4oc(c(CC=O)c(=O)c4c2OC2CCCC2)[C@H](O)C[C@@](CO)(N=C(N)N)CSSC3)O1.
What is the InChIKey of 2-[(4R,12R,14S)-7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-10-(2-oxoethyl)-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine?
The InChIKey is OWGOENWPBRFJLX-BCRFLOQVSA-N. The full InChI is InChI=1S/C28H37N3O8S2/c1-27(2,36)19-9-16-22(38-19)17-11-40-41-13-28(12-33,31-26(29)30)10-18(34)23-15(7-8-32)21(35)20(25(17)39-23)24(16)37-14-5-3-4-6-14/h8,14,18-19,33-34,36H,3-7,9-13H2,1-2H3,(H4,29,30,31)/t18-,19-,28+/m1/s1.
What are the key properties of 2-[(4R,12R,14S)-7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-10-(2-oxoethyl)-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine?
2-[(4R,12R,14S)-7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-10-(2-oxoethyl)-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine has a molecular weight of 607.75 g/mol, XLogP of 2.25, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,12R,14S)-7-cyclopentyloxy-12-hydroxy-14-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-10-(2-oxoethyl)-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine is sourced from PubChem (CID 162933848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).