2-[(1S,4R,8R,9R,12S,15R,26S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,21-dihydroxy-2,5,10,13,26,29,32,35,38-nonaoxo-26λ4-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.16,9.017,25.018,23]nonatriaconta-17(25),18(23),19,21-tetraen-4-yl]acetamide

C39H54N10O14S — CID 124708513

IUPAC2-[(1S,4R,8R,9R,12S,15R,26S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,21-dihydroxy-2,5,10,13,26,29,32,35,38-nonaoxo-26λ4-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.16,9.017,25.018,23]nonatriaconta-17(25),18(23),19,21-tetraen-4-yl]acetamide
SMILESCC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2Cc3c([nH]c4cc(O)ccc34)[S@@](=O)C[C@@H](NC(=O)CNC1=O)C(=O)N[C@H](CC(N)=O)C(=O)N1C[C@H](O)[C@@H](C1)C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2
InChIInChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-10-29(55)43-25-15-64(63)38-20(19-6-5-18(51)7-22(19)46-38)8-23(34(58)41-11-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-33(57)21-12-49(13-26(21)52)39(62)24(9-28(40)54)45-35(25)59/h5-7,16-17,21,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,58)(H,42,60)(H,43,55)(H,44,61)(H,45,59)(H,47,56)(H,48,57)/t16-,17-,21+,23+,24+,25+,26-,27-,31-,32-,64-/m0/s1
InChIKeyLSMJKGIULKKEQZ-XHAXQITQSA-N
MW918.98 g/mol
LogP-6.06
Rot. Bonds7

About 2-[(1S,4R,8R,9R,12S,15R,26S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,21-dihydroxy-2,5,10,13,26,29,32,35,38-nonaoxo-26λ4-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.16,9.017,25.018,23]nonatriaconta-17(25),18(23),19,21-tetraen-4-yl]acetamide

2-[(1S,4R,8R,9R,12S,15R,26S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,21-dihydroxy-2,5,10,13,26,29,32,35,38-nonaoxo-26λ4-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.16,9.017,25.018,23]nonatriaconta-17(25),18(23),19,21-tetraen-4-yl]acetamide (PubChem CID 124708513) has the molecular formula C39H54N10O14S and a molecular weight of 918.98 g/mol. Its IUPAC name is 2-[(1S,4R,8R,9R,12S,15R,26S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,21-dihydroxy-2,5,10,13,26,29,32,35,38-nonaoxo-26λ4-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.16,9.017,25.018,23]nonatriaconta-17(25),18(23),19,21-tetraen-4-yl]acetamide.

Molecular Properties

Compound Name2-[(1S,4R,8R,9R,12S,15R,26S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,21-dihydroxy-2,5,10,13,26,29,32,35,38-nonaoxo-26λ4-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.16,9.017,25.018,23]nonatriaconta-17(25),18(23),19,21-tetraen-4-yl]acetamide
PubChem CID124708513
Molecular FormulaC39H54N10O14S
Molecular Weight918.98 g/mol
Exact Mass918.35
IUPAC Name2-[(1S,4R,8R,9R,12S,15R,26S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,21-dihydroxy-2,5,10,13,26,29,32,35,38-nonaoxo-26λ4-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.16,9.017,25.018,23]nonatriaconta-17(25),18(23),19,21-tetraen-4-yl]acetamide
SMILESCC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2Cc3c([nH]c4cc(O)ccc34)[S@@](=O)C[C@@H](NC(=O)CNC1=O)C(=O)N[C@H](CC(N)=O)C(=O)N1C[C@H](O)[C@@H](C1)C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2
InChIInChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-10-29(55)43-25-15-64(63)38-20(19-6-5-18(51)7-22(19)46-38)8-23(34(58)41-11-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-33(57)21-12-49(13-26(21)52)39(62)24(9-28(40)54)45-35(25)59/h5-7,16-17,21,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,58)(H,42,60)(H,43,55)(H,44,61)(H,45,59)(H,47,56)(H,48,57)/t16-,17-,21+,23+,24+,25+,26-,27-,31-,32-,64-/m0/s1
InChIKeyLSMJKGIULKKEQZ-XHAXQITQSA-N
XLogP-6.06
TPSA380.88 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.98
LogP ≤ 5-6.06
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Analyze 2-[(1S,4R,8R,9R,12S,15R,26S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,21-dihydroxy-2,5,10,13,26,29,32,35,38-nonaoxo-26λ4-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.16,9.017,25.018,23]nonatriaconta-17(25),18(23),19,21-tetraen-4-yl]acetamide with MolForge

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Related Compounds

2-[(1S,4R,8R,10R,13R,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
CID 124929198
2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
CID 90090764
2-[(1S,4S,8S,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
CID 125041245
2-[(1S,4R,8R,10R,13R,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2S,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
CID 124918869
2-[(1R,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
CID 170996926
2-[(1R,4S,8R,10S,13S,16S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-22-sulfanyloxy-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
CID 137403533
6-azanidylhexylazanide;2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
CID 131734463
2-[(1R,14S,17S,21S,24S)-32-[(2S)-butan-2-yl]-24-[(2R,3R)-3,4-dihydroxybutan-2-yl]-7,21-dihydroxy-15,18,25,27,30,33,36-heptaoxo-12-oxa-10,16,19,23,26,28,31,34,37-nonazapentacyclo[12.12.11.03,11.04,9.019,22]heptatriaconta-3(11),4(9),5,7-tetraen-17-yl]acetamide
CID 155453550
2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
CID 164959000
(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]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-(tert-butylamino)-3-methylbutanamide
CID 164758814
(2S)-N-[(2S)-1-[4-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide
CID 164758834
2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
CID 163878300

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R,8R,9R,12S,15R,26S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,21-dihydroxy-2,5,10,13,26,29,32,35,38-nonaoxo-26λ4-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.16,9.017,25.018,23]nonatriaconta-17(25),18(23),19,21-tetraen-4-yl]acetamide?
The IUPAC name of 2-[(1S,4R,8R,9R,12S,15R,26S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,21-dihydroxy-2,5,10,13,26,29,32,35,38-nonaoxo-26λ4-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.16,9.017,25.018,23]nonatriaconta-17(25),18(23),19,21-tetraen-4-yl]acetamide (CID 124708513) is 2-[(1S,4R,8R,9R,12S,15R,26S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,21-dihydroxy-2,5,10,13,26,29,32,35,38-nonaoxo-26λ4-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.16,9.017,25.018,23]nonatriaconta-17(25),18(23),19,21-tetraen-4-yl]acetamide.
What is the SMILES notation for 2-[(1S,4R,8R,9R,12S,15R,26S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,21-dihydroxy-2,5,10,13,26,29,32,35,38-nonaoxo-26λ4-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.16,9.017,25.018,23]nonatriaconta-17(25),18(23),19,21-tetraen-4-yl]acetamide?
The canonical SMILES for 2-[(1S,4R,8R,9R,12S,15R,26S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,21-dihydroxy-2,5,10,13,26,29,32,35,38-nonaoxo-26λ4-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.16,9.017,25.018,23]nonatriaconta-17(25),18(23),19,21-tetraen-4-yl]acetamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2Cc3c([nH]c4cc(O)ccc34)[S@@](=O)C[C@@H](NC(=O)CNC1=O)C(=O)N[C@H](CC(N)=O)C(=O)N1C[C@H](O)[C@@H](C1)C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2.
What is the InChIKey of 2-[(1S,4R,8R,9R,12S,15R,26S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,21-dihydroxy-2,5,10,13,26,29,32,35,38-nonaoxo-26λ4-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.16,9.017,25.018,23]nonatriaconta-17(25),18(23),19,21-tetraen-4-yl]acetamide?
The InChIKey is LSMJKGIULKKEQZ-XHAXQITQSA-N. The full InChI is InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-10-29(55)43-25-15-64(63)38-20(19-6-5-18(51)7-22(19)46-38)8-23(34(58)41-11-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-33(57)21-12-49(13-26(21)52)39(62)24(9-28(40)54)45-35(25)59/h5-7,16-17,21,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,58)(H,42,60)(H,43,55)(H,44,61)(H,45,59)(H,47,56)(H,48,57)/t16-,17-,21+,23+,24+,25+,26-,27-,31-,32-,64-/m0/s1.
What are the key properties of 2-[(1S,4R,8R,9R,12S,15R,26S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,21-dihydroxy-2,5,10,13,26,29,32,35,38-nonaoxo-26λ4-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.16,9.017,25.018,23]nonatriaconta-17(25),18(23),19,21-tetraen-4-yl]acetamide?
2-[(1S,4R,8R,9R,12S,15R,26S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,21-dihydroxy-2,5,10,13,26,29,32,35,38-nonaoxo-26λ4-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.16,9.017,25.018,23]nonatriaconta-17(25),18(23),19,21-tetraen-4-yl]acetamide has a molecular weight of 918.98 g/mol, XLogP of -6.06, 7 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R,8R,9R,12S,15R,26S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,21-dihydroxy-2,5,10,13,26,29,32,35,38-nonaoxo-26λ4-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.16,9.017,25.018,23]nonatriaconta-17(25),18(23),19,21-tetraen-4-yl]acetamide is sourced from PubChem (CID 124708513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).