34-hydroxy-17-(1-hydroxyethyl)-23-(2-hydroxy-2-methylpropyl)-20-methyl-12-thia-10,15,18,21,24,27,30,36-octazapentacyclo[12.12.11.03,11.04,9.032,36]heptatriaconta-3(11),4,6,8-tetraene-16,19,22,26,28,31,37-heptone

C35H48N8O10S — CID 57112238

IUPAC34-hydroxy-17-(1-hydroxyethyl)-23-(2-hydroxy-2-methylpropyl)-20-methyl-12-thia-10,15,18,21,24,27,30,36-octazapentacyclo[12.12.11.03,11.04,9.032,36]heptatriaconta-3(11),4,6,8-tetraene-16,19,22,26,28,31,37-heptone
SMILESCC1NC(=O)C(CC(C)(C)O)NCC(=O)C2Cc3c([nH]c4ccccc34)SCC(NC(=O)C(C(C)O)NC1=O)C(=O)N1CC(O)CC1C(=O)NCC(=O)N2
InChIInChI=1S/C35H48N8O10S/c1-16-29(48)42-28(17(2)44)32(51)40-24-15-54-33-20(19-7-5-6-8-21(19)41-33)10-22(26(46)12-36-23(30(49)38-16)11-35(3,4)53)39-27(47)13-37-31(50)25-9-18(45)14-43(25)34(24)52/h5-8,16-18,22-25,28,36,41,44-45,53H,9-15H2,1-4H3,(H,37,50)(H,38,49)(H,39,47)(H,40,51)(H,42,48)
InChIKeyRFYGXMLKIGEOMP-UHFFFAOYSA-N
MW772.88 g/mol
LogP-3.06
Rot. Bonds3

About 34-hydroxy-17-(1-hydroxyethyl)-23-(2-hydroxy-2-methylpropyl)-20-methyl-12-thia-10,15,18,21,24,27,30,36-octazapentacyclo[12.12.11.03,11.04,9.032,36]heptatriaconta-3(11),4,6,8-tetraene-16,19,22,26,28,31,37-heptone

34-hydroxy-17-(1-hydroxyethyl)-23-(2-hydroxy-2-methylpropyl)-20-methyl-12-thia-10,15,18,21,24,27,30,36-octazapentacyclo[12.12.11.03,11.04,9.032,36]heptatriaconta-3(11),4,6,8-tetraene-16,19,22,26,28,31,37-heptone (PubChem CID 57112238) has the molecular formula C35H48N8O10S and a molecular weight of 772.88 g/mol. Its IUPAC name is 34-hydroxy-17-(1-hydroxyethyl)-23-(2-hydroxy-2-methylpropyl)-20-methyl-12-thia-10,15,18,21,24,27,30,36-octazapentacyclo[12.12.11.03,11.04,9.032,36]heptatriaconta-3(11),4,6,8-tetraene-16,19,22,26,28,31,37-heptone.

Molecular Properties

Compound Name34-hydroxy-17-(1-hydroxyethyl)-23-(2-hydroxy-2-methylpropyl)-20-methyl-12-thia-10,15,18,21,24,27,30,36-octazapentacyclo[12.12.11.03,11.04,9.032,36]heptatriaconta-3(11),4,6,8-tetraene-16,19,22,26,28,31,37-heptone
PubChem CID57112238
Molecular FormulaC35H48N8O10S
Molecular Weight772.88 g/mol
Exact Mass772.32
IUPAC Name34-hydroxy-17-(1-hydroxyethyl)-23-(2-hydroxy-2-methylpropyl)-20-methyl-12-thia-10,15,18,21,24,27,30,36-octazapentacyclo[12.12.11.03,11.04,9.032,36]heptatriaconta-3(11),4,6,8-tetraene-16,19,22,26,28,31,37-heptone
SMILESCC1NC(=O)C(CC(C)(C)O)NCC(=O)C2Cc3c([nH]c4ccccc34)SCC(NC(=O)C(C(C)O)NC1=O)C(=O)N1CC(O)CC1C(=O)NCC(=O)N2
InChIInChI=1S/C35H48N8O10S/c1-16-29(48)42-28(17(2)44)32(51)40-24-15-54-33-20(19-7-5-6-8-21(19)41-33)10-22(26(46)12-36-23(30(49)38-16)11-35(3,4)53)39-27(47)13-37-31(50)25-9-18(45)14-43(25)34(24)52/h5-8,16-18,22-25,28,36,41,44-45,53H,9-15H2,1-4H3,(H,37,50)(H,38,49)(H,39,47)(H,40,51)(H,42,48)
InChIKeyRFYGXMLKIGEOMP-UHFFFAOYSA-N
XLogP-3.06
TPSA271.39 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.88
LogP ≤ 5-3.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze 34-hydroxy-17-(1-hydroxyethyl)-23-(2-hydroxy-2-methylpropyl)-20-methyl-12-thia-10,15,18,21,24,27,30,36-octazapentacyclo[12.12.11.03,11.04,9.032,36]heptatriaconta-3(11),4,6,8-tetraene-16,19,22,26,28,31,37-heptone with MolForge

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Related Compounds

(1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone
CID 122173131
(1S,14S,18R,23S,28R,31R,34R)-28-[(2S)-3-amino-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone
CID 131676695
(1S,14S,18R,20S,23S,28S,31S,34S)-18-hydroxy-34-[(1R)-1-hydroxyethyl]-28-(2-hydroxypropyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone
CID 73356081
(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
2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid
CID 156515166
N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]-N'-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]butanediamide
CID 3071397
(3Z)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14S,18R,20S,23S,28S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid
CID 138991752
[(3R)-3-[(2R,4S)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-2,8-dihydroxy-5,11,14,30,33,36,39-heptaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-13-yl]butan-2-yl] acetate
CID 129181438
2-[(4S,10S,13S,34S)-34-[(2S)-butan-2-yl]-8-hydroxy-13-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid
CID 158005222
2-[(1R,4S,8R,10S,13S,16S,34S)-8-amino-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide
CID 171048912
2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide
CID 167109029
(2S)-N-[(2S)-1-[4-[[[2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 170516913

Frequently Asked Questions

What is the IUPAC name of 34-hydroxy-17-(1-hydroxyethyl)-23-(2-hydroxy-2-methylpropyl)-20-methyl-12-thia-10,15,18,21,24,27,30,36-octazapentacyclo[12.12.11.03,11.04,9.032,36]heptatriaconta-3(11),4,6,8-tetraene-16,19,22,26,28,31,37-heptone?
The IUPAC name of 34-hydroxy-17-(1-hydroxyethyl)-23-(2-hydroxy-2-methylpropyl)-20-methyl-12-thia-10,15,18,21,24,27,30,36-octazapentacyclo[12.12.11.03,11.04,9.032,36]heptatriaconta-3(11),4,6,8-tetraene-16,19,22,26,28,31,37-heptone (CID 57112238) is 34-hydroxy-17-(1-hydroxyethyl)-23-(2-hydroxy-2-methylpropyl)-20-methyl-12-thia-10,15,18,21,24,27,30,36-octazapentacyclo[12.12.11.03,11.04,9.032,36]heptatriaconta-3(11),4,6,8-tetraene-16,19,22,26,28,31,37-heptone.
What is the SMILES notation for 34-hydroxy-17-(1-hydroxyethyl)-23-(2-hydroxy-2-methylpropyl)-20-methyl-12-thia-10,15,18,21,24,27,30,36-octazapentacyclo[12.12.11.03,11.04,9.032,36]heptatriaconta-3(11),4,6,8-tetraene-16,19,22,26,28,31,37-heptone?
The canonical SMILES for 34-hydroxy-17-(1-hydroxyethyl)-23-(2-hydroxy-2-methylpropyl)-20-methyl-12-thia-10,15,18,21,24,27,30,36-octazapentacyclo[12.12.11.03,11.04,9.032,36]heptatriaconta-3(11),4,6,8-tetraene-16,19,22,26,28,31,37-heptone is CC1NC(=O)C(CC(C)(C)O)NCC(=O)C2Cc3c([nH]c4ccccc34)SCC(NC(=O)C(C(C)O)NC1=O)C(=O)N1CC(O)CC1C(=O)NCC(=O)N2.
What is the InChIKey of 34-hydroxy-17-(1-hydroxyethyl)-23-(2-hydroxy-2-methylpropyl)-20-methyl-12-thia-10,15,18,21,24,27,30,36-octazapentacyclo[12.12.11.03,11.04,9.032,36]heptatriaconta-3(11),4,6,8-tetraene-16,19,22,26,28,31,37-heptone?
The InChIKey is RFYGXMLKIGEOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N8O10S/c1-16-29(48)42-28(17(2)44)32(51)40-24-15-54-33-20(19-7-5-6-8-21(19)41-33)10-22(26(46)12-36-23(30(49)38-16)11-35(3,4)53)39-27(47)13-37-31(50)25-9-18(45)14-43(25)34(24)52/h5-8,16-18,22-25,28,36,41,44-45,53H,9-15H2,1-4H3,(H,37,50)(H,38,49)(H,39,47)(H,40,51)(H,42,48).
What are the key properties of 34-hydroxy-17-(1-hydroxyethyl)-23-(2-hydroxy-2-methylpropyl)-20-methyl-12-thia-10,15,18,21,24,27,30,36-octazapentacyclo[12.12.11.03,11.04,9.032,36]heptatriaconta-3(11),4,6,8-tetraene-16,19,22,26,28,31,37-heptone?
34-hydroxy-17-(1-hydroxyethyl)-23-(2-hydroxy-2-methylpropyl)-20-methyl-12-thia-10,15,18,21,24,27,30,36-octazapentacyclo[12.12.11.03,11.04,9.032,36]heptatriaconta-3(11),4,6,8-tetraene-16,19,22,26,28,31,37-heptone has a molecular weight of 772.88 g/mol, XLogP of -3.06, 3 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 34-hydroxy-17-(1-hydroxyethyl)-23-(2-hydroxy-2-methylpropyl)-20-methyl-12-thia-10,15,18,21,24,27,30,36-octazapentacyclo[12.12.11.03,11.04,9.032,36]heptatriaconta-3(11),4,6,8-tetraene-16,19,22,26,28,31,37-heptone is sourced from PubChem (CID 57112238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).