(1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octazapentacyclo[11.11.11.02,10.03,8.015,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone

C34H46N8O11S — CID 44567139

IUPAC(1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octazapentacyclo[11.11.11.02,10.03,8.015,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone
SMILESC[C@@H]1NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](CSc3[nH]c4ccccc4c32)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C34H46N8O11S/c1-14-26(46)40-24(16(3)44)30(50)38-21-12-54-32-23(18-7-5-6-8-19(18)39-32)25(31(51)37-20(28(48)35-14)10-34(4,53)13-43)41-27(47)15(2)36-29(49)22-9-17(45)11-42(22)33(21)52/h5-8,14-17,20-22,24-25,39,43-45,53H,9-13H2,1-4H3,(H,35,48)(H,36,49)(H,37,51)(H,38,50)(H,40,46)(H,41,47)/t14-,15-,16+,17-,20-,21+,22-,24-,25-,34+/m0/s1
InChIKeyMWJMKONRVQLRKE-UGZLBJHLSA-N
MW774.85 g/mol
LogP-3.62
Rot. Bonds4

About (1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octazapentacyclo[11.11.11.02,10.03,8.015,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone

(1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octazapentacyclo[11.11.11.02,10.03,8.015,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone (PubChem CID 44567139) has the molecular formula C34H46N8O11S and a molecular weight of 774.85 g/mol. Its IUPAC name is (1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octazapentacyclo[11.11.11.02,10.03,8.015,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone.

Molecular Properties

Compound Name(1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octazapentacyclo[11.11.11.02,10.03,8.015,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone
PubChem CID44567139
Molecular FormulaC34H46N8O11S
Molecular Weight774.85 g/mol
Exact Mass774.30
IUPAC Name(1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octazapentacyclo[11.11.11.02,10.03,8.015,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone
SMILESC[C@@H]1NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](CSc3[nH]c4ccccc4c32)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C34H46N8O11S/c1-14-26(46)40-24(16(3)44)30(50)38-21-12-54-32-23(18-7-5-6-8-19(18)39-32)25(31(51)37-20(28(48)35-14)10-34(4,53)13-43)41-27(47)15(2)36-29(49)22-9-17(45)11-42(22)33(21)52/h5-8,14-17,20-22,24-25,39,43-45,53H,9-13H2,1-4H3,(H,35,48)(H,36,49)(H,37,51)(H,38,50)(H,40,46)(H,41,47)/t14-,15-,16+,17-,20-,21+,22-,24-,25-,34+/m0/s1
InChIKeyMWJMKONRVQLRKE-UGZLBJHLSA-N
XLogP-3.62
TPSA291.62 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.85
LogP ≤ 5-3.62
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Analyze (1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octazapentacyclo[11.11.11.02,10.03,8.015,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octazapentacyclo[11.11.11.02,10.03,8.015,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone?
The IUPAC name of (1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octazapentacyclo[11.11.11.02,10.03,8.015,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone (CID 44567139) is (1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octazapentacyclo[11.11.11.02,10.03,8.015,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone.
What is the SMILES notation for (1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octazapentacyclo[11.11.11.02,10.03,8.015,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone?
The canonical SMILES for (1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octazapentacyclo[11.11.11.02,10.03,8.015,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone is C[C@@H]1NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](CSc3[nH]c4ccccc4c32)NC(=O)[C@H]([C@@H](C)O)NC1=O.
What is the InChIKey of (1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octazapentacyclo[11.11.11.02,10.03,8.015,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone?
The InChIKey is MWJMKONRVQLRKE-UGZLBJHLSA-N. The full InChI is InChI=1S/C34H46N8O11S/c1-14-26(46)40-24(16(3)44)30(50)38-21-12-54-32-23(18-7-5-6-8-19(18)39-32)25(31(51)37-20(28(48)35-14)10-34(4,53)13-43)41-27(47)15(2)36-29(49)22-9-17(45)11-42(22)33(21)52/h5-8,14-17,20-22,24-25,39,43-45,53H,9-13H2,1-4H3,(H,35,48)(H,36,49)(H,37,51)(H,38,50)(H,40,46)(H,41,47)/t14-,15-,16+,17-,20-,21+,22-,24-,25-,34+/m0/s1.
What are the key properties of (1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octazapentacyclo[11.11.11.02,10.03,8.015,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone?
(1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octazapentacyclo[11.11.11.02,10.03,8.015,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone has a molecular weight of 774.85 g/mol, XLogP of -3.62, 4 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octazapentacyclo[11.11.11.02,10.03,8.015,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone is sourced from PubChem (CID 44567139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).