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

C26H35N3O7S2 — CID 162793905

IUPAC2-[(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
SMILESCC(C)(O)[C@H]1Cc2c(c3c4oc(cc(=O)c4c2OC2CCCC2)[C@H](O)C[C@](CO)(N=C(N)N)CSSC3)O1
InChIInChI=1S/C26H35N3O7S2/c1-25(2,33)19-7-14-21(36-19)15-10-37-38-12-26(11-30,29-24(27)28)9-17(32)18-8-16(31)20(23(15)35-18)22(14)34-13-5-3-4-6-13/h8,13,17,19,30,32-33H,3-7,9-12H2,1-2H3,(H4,27,28,29)/t17-,19-,26-/m1/s1
InChIKeySUAOGIISFAWKDJ-MIRXNBLZSA-N
MW565.71 g/mol
LogP2.51
Rot. Bonds5

About 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

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 (PubChem CID 162793905) has the molecular formula C26H35N3O7S2 and a molecular weight of 565.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID162793905
Molecular FormulaC26H35N3O7S2
Molecular Weight565.71 g/mol
Exact Mass565.19
IUPAC Name2-[(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
SMILESCC(C)(O)[C@H]1Cc2c(c3c4oc(cc(=O)c4c2OC2CCCC2)[C@H](O)C[C@](CO)(N=C(N)N)CSSC3)O1
InChIInChI=1S/C26H35N3O7S2/c1-25(2,33)19-7-14-21(36-19)15-10-37-38-12-26(11-30,29-24(27)28)9-17(32)18-8-16(31)20(23(15)35-18)22(14)34-13-5-3-4-6-13/h8,13,17,19,30,32-33H,3-7,9-12H2,1-2H3,(H4,27,28,29)/t17-,19-,26-/m1/s1
InChIKeySUAOGIISFAWKDJ-MIRXNBLZSA-N
XLogP2.51
TPSA173.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.71
LogP ≤ 52.51
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-[(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 with MolForge

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Related Compounds

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-[(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
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-[(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
4-cyclopentyloxy-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-9-propan-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 162802262
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
(2R)-4-cyclopentyloxy-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 162826084
(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
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
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-hydroxypropan-2-yl)-3,5-dihydro-2H-furo[3,2-c]quinolin-4-one
CID 10610359

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)[C@H]1Cc2c(c3c4oc(cc(=O)c4c2OC2CCCC2)[C@H](O)C[C@](CO)(N=C(N)N)CSSC3)O1.
What is the InChIKey of 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?
The InChIKey is SUAOGIISFAWKDJ-MIRXNBLZSA-N. The full InChI is InChI=1S/C26H35N3O7S2/c1-25(2,33)19-7-14-21(36-19)15-10-37-38-12-26(11-30,29-24(27)28)9-17(32)18-8-16(31)20(23(15)35-18)22(14)34-13-5-3-4-6-13/h8,13,17,19,30,32-33H,3-7,9-12H2,1-2H3,(H4,27,28,29)/t17-,19-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 565.71 g/mol, XLogP of 2.51, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162793905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).