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

C42H52N4O9S2 — CID 162791826

IUPAC2-[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
SMILESCC1(O)CCCC2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)C(c3ccc(NO)cc3)C=CC6(O)C3(CCCC3)C(CO)(N=C(N)N)CSSC4CO)OC21
InChIInChI=1S/C42H52N4O9S2/c1-39(50)15-6-9-26-29-33(54-36(26)39)30-27(19-47)57-56-21-41(20-48,45-38(43)44)40(16-4-5-17-40)42(51)18-14-25(22-10-12-23(46-52)13-11-22)28-32(49)31(35(30)55-37(28)42)34(29)53-24-7-2-3-8-24/h10-14,18,24-27,36,46-48,50-52H,2-9,15-17,19-21H2,1H3,(H4,43,44,45)
InChIKeyUXDVXSBLVRZNEZ-UHFFFAOYSA-N
MW821.03 g/mol
LogP5.58
Rot. Bonds7

About 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

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 (PubChem CID 162791826) has the molecular formula C42H52N4O9S2 and a molecular weight of 821.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162791826
Molecular FormulaC42H52N4O9S2
Molecular Weight821.03 g/mol
Exact Mass820.32
IUPAC Name2-[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
SMILESCC1(O)CCCC2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)C(c3ccc(NO)cc3)C=CC6(O)C3(CCCC3)C(CO)(N=C(N)N)CSSC4CO)OC21
InChIInChI=1S/C42H52N4O9S2/c1-39(50)15-6-9-26-29-33(54-36(26)39)30-27(19-47)57-56-21-41(20-48,45-38(43)44)40(16-4-5-17-40)42(51)18-14-25(22-10-12-23(46-52)13-11-22)28-32(49)31(35(30)55-37(28)42)34(29)53-24-7-2-3-8-24/h10-14,18,24-27,36,46-48,50-52H,2-9,15-17,19-21H2,1H3,(H4,43,44,45)
InChIKeyUXDVXSBLVRZNEZ-UHFFFAOYSA-N
XLogP5.58
TPSA226.25 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500821.03
LogP ≤ 55.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[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-[(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-cyclopentyloxy-8,16-dihydroxy-19-[4-(hydroxyamino)phenyl]-8-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20)-tetraen-21-one
CID 162904377
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
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-[(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-[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,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,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
(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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(O)CCCC2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)C(c3ccc(NO)cc3)C=CC6(O)C3(CCCC3)C(CO)(N=C(N)N)CSSC4CO)OC21.
What is the InChIKey of 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?
The InChIKey is UXDVXSBLVRZNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N4O9S2/c1-39(50)15-6-9-26-29-33(54-36(26)39)30-27(19-47)57-56-21-41(20-48,45-38(43)44)40(16-4-5-17-40)42(51)18-14-25(22-10-12-23(46-52)13-11-22)28-32(49)31(35(30)55-37(28)42)34(29)53-24-7-2-3-8-24/h10-14,18,24-27,36,46-48,50-52H,2-9,15-17,19-21H2,1H3,(H4,43,44,45).
What are the key properties of 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?
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 has a molecular weight of 821.03 g/mol, XLogP of 5.58, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162791826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).