1-O-[(2R,3R)-3-[(4S,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-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-13-yl]-2-hydroxybutyl] 8-O-tert-butyl octanedioate — IUPAC name, SMILES, InChIKey & properties

Name: 1-O-[(2R,3R)-3-[(4S,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-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-13-yl]-2-hydroxybutyl] 8-O-tert-butyl octanedioate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-O-[(2R,3R)-3-[(4S,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-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-13-yl]-2-hydroxybutyl] 8-O-tert-butyl octanedioate

1-O-[(2R,3R)-3-[(4S,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-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-13-yl]-2-hydroxybutyl] 8-O-tert-butyl octanedioate (PubChem CID 158300114) has the molecular formula C53H76N8O17S and a molecular weight of 1129.30 g/mol. Its IUPAC name is 1-O-[(2R,3R)-3-[(4S,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-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-13-yl]-2-hydroxybutyl] 8-O-tert-butyl octanedioate.

Molecular Properties

Compound Name	1-O-[(2R,3R)-3-[(4S,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-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-13-yl]-2-hydroxybutyl] 8-O-tert-butyl octanedioate
PubChem CID	158300114
Molecular Formula	C53H76N8O17S
Molecular Weight	1129.30 g/mol
Exact Mass	1128.50
IUPAC Name	1-O-[(2R,3R)-3-[(4S,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-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-13-yl]-2-hydroxybutyl] 8-O-tert-butyl octanedioate
SMILES	CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)COC(=O)CCCCCCC(=O)OC(C)(C)C)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)C(C[S@@](=O)c3[nH]c4cc(O)ccc4c3C2)NC(=O)CNC1=O
InChI	InChI=1S/C53H76N8O17S/c1-7-27(2)46-50(74)56-22-42(68)57-36-26-79(76)51-34(33-15-14-31(62)20-35(33)58-51)16-29(48(72)55-23-43(69)59-46)17-39(65)47(28(3)40(66)25-77-44(70)12-10-8-9-11-13-45(71)78-53(4,5)6)60-49(73)37-21-32(63)24-61(37)52(75)30(18-38(36)64)19-41(54)67/h14-15,20,27-30,32,36-37,40,46-47,58,62-63,66H,7-13,16-19,21-26H2,1-6H3,(H2,54,67)(H,55,72)(H,56,74)(H,57,68)(H,59,69)(H,60,73)/t27-,28-,29-,30-,32?,36?,37-,40-,46-,47-,79+/m0/s1
InChIKey	TVKWUZKLNHTDRR-JIOUOCDESA-N
XLogP	-0.51
TPSA	389.19 Å²
H-Bond Donors	10
H-Bond Acceptors	17
Rotatable Bonds	15
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.30
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-[(2R,3R)-3-[(4S,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-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-13-yl]-2-hydroxybutyl] 8-O-tert-butyl octanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(2R,3R)-3-[(4S,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-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-13-yl]-2-hydroxybutyl] 8-O-tert-butyl octanedioate?

The IUPAC name of 1-O-[(2R,3R)-3-[(4S,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-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-13-yl]-2-hydroxybutyl] 8-O-tert-butyl octanedioate (CID 158300114) is 1-O-[(2R,3R)-3-[(4S,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-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-13-yl]-2-hydroxybutyl] 8-O-tert-butyl octanedioate.

What is the SMILES notation for 1-O-[(2R,3R)-3-[(4S,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-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-13-yl]-2-hydroxybutyl] 8-O-tert-butyl octanedioate?

The canonical SMILES for 1-O-[(2R,3R)-3-[(4S,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-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-13-yl]-2-hydroxybutyl] 8-O-tert-butyl octanedioate is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)COC(=O)CCCCCCC(=O)OC(C)(C)C)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)C(C[S@@](=O)c3[nH]c4cc(O)ccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of 1-O-[(2R,3R)-3-[(4S,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-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-13-yl]-2-hydroxybutyl] 8-O-tert-butyl octanedioate?

The InChIKey is TVKWUZKLNHTDRR-JIOUOCDESA-N. The full InChI is InChI=1S/C53H76N8O17S/c1-7-27(2)46-50(74)56-22-42(68)57-36-26-79(76)51-34(33-15-14-31(62)20-35(33)58-51)16-29(48(72)55-23-43(69)59-46)17-39(65)47(28(3)40(66)25-77-44(70)12-10-8-9-11-13-45(71)78-53(4,5)6)60-49(73)37-21-32(63)24-61(37)52(75)30(18-38(36)64)19-41(54)67/h14-15,20,27-30,32,36-37,40,46-47,58,62-63,66H,7-13,16-19,21-26H2,1-6H3,(H2,54,67)(H,55,72)(H,56,74)(H,57,68)(H,59,69)(H,60,73)/t27-,28-,29-,30-,32?,36?,37-,40-,46-,47-,79+/m0/s1.

What are the key properties of 1-O-[(2R,3R)-3-[(4S,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-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-13-yl]-2-hydroxybutyl] 8-O-tert-butyl octanedioate?

Where does this data come from?

All data for 1-O-[(2R,3R)-3-[(4S,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-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-13-yl]-2-hydroxybutyl] 8-O-tert-butyl octanedioate is sourced from PubChem (CID 158300114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).