[(4R,7S,11R,13S,16S,19S)-7-(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(methylamino)acetyl]amino]-19-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,5,14,17-tetraoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-25-yl] sulfite

C35H51N10O14S2- — CID 154977597

About [(4R,7S,11R,13S,16S,19S)-7-(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(methylamino)acetyl]amino]-19-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,5,14,17-tetraoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-25-yl] sulfite

[(4R,7S,11R,13S,16S,19S)-7-(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(methylamino)acetyl]amino]-19-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,5,14,17-tetraoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-25-yl] sulfite (PubChem CID 154977597) has the molecular formula C35H51N10O14S2- and a molecular weight of 899.98 g/mol. Its IUPAC name is [(4R,7S,11R,13S,16S,19S)-7-(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(methylamino)acetyl]amino]-19-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,5,14,17-tetraoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-25-yl] sulfite.

Molecular Properties

• Compound Name: [(4R,7S,11R,13S,16S,19S)-7-(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(methylamino)acetyl]amino]-19-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,5,14,17-tetraoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-25-yl] sulfite
• PubChem CID: 154977597
• Molecular Formula: C35H51N10O14S2-
• Molecular Weight: 899.98 g/mol
• Exact Mass: 899.30
• IUPAC Name: [(4R,7S,11R,13S,16S,19S)-7-(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(methylamino)acetyl]amino]-19-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,5,14,17-tetraoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-25-yl] sulfite
• SMILES: CNCC(=O)N[C@H]1CS(=O)c2[nH]c3cc(OS(=O)[O-])ccc3c2C[C@@H](C(=O)NCC(=O)NC)NC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]2C[C@@H](O)CN2C[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C35H52N10O14S2/c1-16(26(48)14-46)30-34(55)42-23(31(52)39-11-28(50)38-3)9-21-20-5-4-19(59-61(57)58)8-22(20)43-35(21)60(56)15-24(41-29(51)10-37-2)32(53)40-17(6-27(36)49)12-45-13-18(47)7-25(45)33(54)44-30/h4-5,8,16-18,23-26,30,37,43,46-48H,6-7,9-15H2,1-3H3,(H2,36,49)(H,38,50)(H,39,52)(H,40,53)(H,41,51)(H,42,55)(H,44,54)(H,57,58)/p-1/t16-,17-,18+,23-,24-,25-,26-,30-,60?/m0/s1
• InChIKey: GAGVIRMABQSUGR-LWKQXIPRSA-M
• XLogP: -6.67
• TPSA: 375.87 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.98
LogP ≤ 5	-6.67
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,7S,11R,13S,16S,19S)-7-(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(methylamino)acetyl]amino]-19-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,5,14,17-tetraoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-25-yl] sulfite?

The IUPAC name of [(4R,7S,11R,13S,16S,19S)-7-(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(methylamino)acetyl]amino]-19-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,5,14,17-tetraoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-25-yl] sulfite (CID 154977597) is [(4R,7S,11R,13S,16S,19S)-7-(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(methylamino)acetyl]amino]-19-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,5,14,17-tetraoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-25-yl] sulfite.

What is the SMILES notation for [(4R,7S,11R,13S,16S,19S)-7-(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(methylamino)acetyl]amino]-19-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,5,14,17-tetraoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-25-yl] sulfite?

The canonical SMILES for [(4R,7S,11R,13S,16S,19S)-7-(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(methylamino)acetyl]amino]-19-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,5,14,17-tetraoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-25-yl] sulfite is CNCC(=O)N[C@H]1CS(=O)c2[nH]c3cc(OS(=O)[O-])ccc3c2C[C@@H](C(=O)NCC(=O)NC)NC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]2C[C@@H](O)CN2C[C@H](CC(N)=O)NC1=O.

What is the InChIKey of [(4R,7S,11R,13S,16S,19S)-7-(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(methylamino)acetyl]amino]-19-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,5,14,17-tetraoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-25-yl] sulfite?

The InChIKey is GAGVIRMABQSUGR-LWKQXIPRSA-M. The full InChI is InChI=1S/C35H52N10O14S2/c1-16(26(48)14-46)30-34(55)42-23(31(52)39-11-28(50)38-3)9-21-20-5-4-19(59-61(57)58)8-22(20)43-35(21)60(56)15-24(41-29(51)10-37-2)32(53)40-17(6-27(36)49)12-45-13-18(47)7-25(45)33(54)44-30/h4-5,8,16-18,23-26,30,37,43,46-48H,6-7,9-15H2,1-3H3,(H2,36,49)(H,38,50)(H,39,52)(H,40,53)(H,41,51)(H,42,55)(H,44,54)(H,57,58)/p-1/t16-,17-,18+,23-,24-,25-,26-,30-,60?/m0/s1.

What are the key properties of [(4R,7S,11R,13S,16S,19S)-7-(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(methylamino)acetyl]amino]-19-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,5,14,17-tetraoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-25-yl] sulfite?

[(4R,7S,11R,13S,16S,19S)-7-(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(methylamino)acetyl]amino]-19-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,5,14,17-tetraoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-25-yl] sulfite has a molecular weight of 899.98 g/mol, XLogP of -6.67, 13 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,7S,11R,13S,16S,19S)-7-(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(methylamino)acetyl]amino]-19-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,5,14,17-tetraoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-25-yl] sulfite is sourced from PubChem (CID 154977597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).