[(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

C41H58N10O12S — CID 129181438

About [(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

[(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 (PubChem CID 129181438) has the molecular formula C41H58N10O12S and a molecular weight of 915.04 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 129181438
• Molecular Formula: C41H58N10O12S
• Molecular Weight: 915.04 g/mol
• Exact Mass: 914.40
• IUPAC Name: [(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
• SMILES: CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4ccccc34)SCC(NC(=O)CNC1=O)[C@@H](O)N[C@@H](CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC([C@@H](C)C(C)OC(C)=O)C(=O)N2
• InChI: InChI=1S/C41H58N10O12S/c1-6-18(2)33-38(60)44-14-31(55)45-28-17-64-40-24(23-9-7-8-10-25(23)48-40)12-26(35(57)43-15-32(56)49-33)46-39(61)34(19(3)20(4)63-21(5)52)50-37(59)29-11-22(53)16-51(29)41(62)27(13-30(42)54)47-36(28)58/h7-10,18-20,22,26-29,33-34,36,47-48,53,58H,6,11-17H2,1-5H3,(H2,42,54)(H,43,57)(H,44,60)(H,45,55)(H,46,61)(H,49,56)(H,50,59)/t18?,19-,20?,22?,26?,27-,28?,29?,33?,34?,36+/m0/s1
• InChIKey: DOPLMRVNYNHKCV-NNSLYYLXSA-N
• XLogP: -3.25
• TPSA: 332.58 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.04
LogP ≤ 5	-3.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4ccccc34)SCC(NC(=O)CNC1=O)[C@@H](O)N[C@@H](CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC([C@@H](C)C(C)OC(C)=O)C(=O)N2.

What is the InChIKey of [(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?

The InChIKey is DOPLMRVNYNHKCV-NNSLYYLXSA-N. The full InChI is InChI=1S/C41H58N10O12S/c1-6-18(2)33-38(60)44-14-31(55)45-28-17-64-40-24(23-9-7-8-10-25(23)48-40)12-26(35(57)43-15-32(56)49-33)46-39(61)34(19(3)20(4)63-21(5)52)50-37(59)29-11-22(53)16-51(29)41(62)27(13-30(42)54)47-36(28)58/h7-10,18-20,22,26-29,33-34,36,47-48,53,58H,6,11-17H2,1-5H3,(H2,42,54)(H,43,57)(H,44,60)(H,45,55)(H,46,61)(H,49,56)(H,50,59)/t18?,19-,20?,22?,26?,27-,28?,29?,33?,34?,36+/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 915.04 g/mol, XLogP of -3.25, 7 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 129181438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).