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

C36H44N4O7S2 — CID 162793849

IUPAC2-[(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
SMILESC[C@]1(O)CCC[C@H]2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)[C@H](c3ccc(NO)cc3)CC[C@@]6(O)C[C@H](N=C(N)N)CSSC4)O[C@@H]21
InChIInChI=1S/C36H44N4O7S2/c1-35(42)13-4-7-23-26-29(46-32(23)35)24-17-49-48-16-20(39-34(37)38)15-36(43)14-12-22(18-8-10-19(40-44)11-9-18)25-28(41)27(30(24)47-33(25)36)31(26)45-21-5-2-3-6-21/h8-11,20-23,32,40,42-44H,2-7,12-17H2,1H3,(H4,37,38,39)/t20-,22-,23-,32-,35-,36+/m0/s1
InChIKeyZEGDPFLSHFYAPL-MMVQMNLGSA-N
MW708.90 g/mol
LogP5.74
Rot. Bonds5

About 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

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 (PubChem CID 162793849) has the molecular formula C36H44N4O7S2 and a molecular weight of 708.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID162793849
Molecular FormulaC36H44N4O7S2
Molecular Weight708.90 g/mol
Exact Mass708.27
IUPAC Name2-[(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
SMILESC[C@]1(O)CCC[C@H]2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)[C@H](c3ccc(NO)cc3)CC[C@@]6(O)C[C@H](N=C(N)N)CSSC4)O[C@@H]21
InChIInChI=1S/C36H44N4O7S2/c1-35(42)13-4-7-23-26-29(46-32(23)35)24-17-49-48-16-20(39-34(37)38)15-36(43)14-12-22(18-8-10-19(40-44)11-9-18)25-28(41)27(30(24)47-33(25)36)31(26)45-21-5-2-3-6-21/h8-11,20-23,32,40,42-44H,2-7,12-17H2,1H3,(H4,37,38,39)/t20-,22-,23-,32-,35-,36+/m0/s1
InChIKeyZEGDPFLSHFYAPL-MMVQMNLGSA-N
XLogP5.74
TPSA185.79 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500708.90
LogP ≤ 55.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(O)CCC[C@H]2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)[C@H](c3ccc(NO)cc3)CC[C@@]6(O)C[C@H](N=C(N)N)CSSC4)O[C@@H]21.
What is the InChIKey of 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?
The InChIKey is ZEGDPFLSHFYAPL-MMVQMNLGSA-N. The full InChI is InChI=1S/C36H44N4O7S2/c1-35(42)13-4-7-23-26-29(46-32(23)35)24-17-49-48-16-20(39-34(37)38)15-36(43)14-12-22(18-8-10-19(40-44)11-9-18)25-28(41)27(30(24)47-33(25)36)31(26)45-21-5-2-3-6-21/h8-11,20-23,32,40,42-44H,2-7,12-17H2,1H3,(H4,37,38,39)/t20-,22-,23-,32-,35-,36+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 708.90 g/mol, XLogP of 5.74, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162793849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).