(4R,7S,11R,13S,16S,19S)-N,7-bis(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(1-hydroxyethylamino)acetyl]amino]-25-methoxy-2,5,8,14,17-pentaoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraene-19-carboxamide

C36H52N10O14S — CID 137403252

About (4R,7S,11R,13S,16S,19S)-N,7-bis(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(1-hydroxyethylamino)acetyl]amino]-25-methoxy-2,5,8,14,17-pentaoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraene-19-carboxamide

(4R,7S,11R,13S,16S,19S)-N,7-bis(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(1-hydroxyethylamino)acetyl]amino]-25-methoxy-2,5,8,14,17-pentaoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraene-19-carboxamide (PubChem CID 137403252) has the molecular formula C36H52N10O14S and a molecular weight of 880.93 g/mol. Its IUPAC name is (4R,7S,11R,13S,16S,19S)-N,7-bis(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(1-hydroxyethylamino)acetyl]amino]-25-methoxy-2,5,8,14,17-pentaoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraene-19-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,11R,13S,16S,19S)-N,7-bis(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(1-hydroxyethylamino)acetyl]amino]-25-methoxy-2,5,8,14,17-pentaoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraene-19-carboxamide
• PubChem CID: 137403252
• Molecular Formula: C36H52N10O14S
• Molecular Weight: 880.93 g/mol
• Exact Mass: 880.34
• IUPAC Name: (4R,7S,11R,13S,16S,19S)-N,7-bis(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(1-hydroxyethylamino)acetyl]amino]-25-methoxy-2,5,8,14,17-pentaoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraene-19-carboxamide
• SMILES: COc1ccc2c3c([nH]c2c1)S(=O)C[C@H](NC(=O)CNC(C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N[C@H](C(=O)NCC(N)=O)C3
• InChI: InChI=1S/C36H52N10O14S/c1-15(26(50)13-47)30-34(57)42-22(31(54)40-10-28(38)52)8-20-19-5-4-18(60-3)7-21(19)44-35(20)61(59)14-24(41-29(53)11-39-16(2)48)32(55)43-23(9-27(37)51)36(58)46-12-17(49)6-25(46)33(56)45-30/h4-5,7,15-17,22-26,30,39,44,47-50H,6,8-14H2,1-3H3,(H2,37,51)(H2,38,52)(H,40,54)(H,41,53)(H,42,57)(H,43,55)(H,45,56)/t15-,16?,17+,22-,23-,24-,25-,26-,30-,61?/m0/s1
• InChIKey: HNKITNILSVYCTK-SMOHJNFTSA-N
• XLogP: -6.86
• TPSA: 387.03 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.93
LogP ≤ 5	-6.86
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,11R,13S,16S,19S)-N,7-bis(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(1-hydroxyethylamino)acetyl]amino]-25-methoxy-2,5,8,14,17-pentaoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraene-19-carboxamide?

The IUPAC name of (4R,7S,11R,13S,16S,19S)-N,7-bis(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(1-hydroxyethylamino)acetyl]amino]-25-methoxy-2,5,8,14,17-pentaoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraene-19-carboxamide (CID 137403252) is (4R,7S,11R,13S,16S,19S)-N,7-bis(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(1-hydroxyethylamino)acetyl]amino]-25-methoxy-2,5,8,14,17-pentaoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraene-19-carboxamide.

What is the SMILES notation for (4R,7S,11R,13S,16S,19S)-N,7-bis(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(1-hydroxyethylamino)acetyl]amino]-25-methoxy-2,5,8,14,17-pentaoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraene-19-carboxamide?

The canonical SMILES for (4R,7S,11R,13S,16S,19S)-N,7-bis(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(1-hydroxyethylamino)acetyl]amino]-25-methoxy-2,5,8,14,17-pentaoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraene-19-carboxamide is COc1ccc2c3c([nH]c2c1)S(=O)C[C@H](NC(=O)CNC(C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N[C@H](C(=O)NCC(N)=O)C3.

What is the InChIKey of (4R,7S,11R,13S,16S,19S)-N,7-bis(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(1-hydroxyethylamino)acetyl]amino]-25-methoxy-2,5,8,14,17-pentaoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraene-19-carboxamide?

The InChIKey is HNKITNILSVYCTK-SMOHJNFTSA-N. The full InChI is InChI=1S/C36H52N10O14S/c1-15(26(50)13-47)30-34(57)42-22(31(54)40-10-28(38)52)8-20-19-5-4-18(60-3)7-21(19)44-35(20)61(59)14-24(41-29(53)11-39-16(2)48)32(55)43-23(9-27(37)51)36(58)46-12-17(49)6-25(46)33(56)45-30/h4-5,7,15-17,22-26,30,39,44,47-50H,6,8-14H2,1-3H3,(H2,37,51)(H2,38,52)(H,40,54)(H,41,53)(H,42,57)(H,43,55)(H,45,56)/t15-,16?,17+,22-,23-,24-,25-,26-,30-,61?/m0/s1.

What are the key properties of (4R,7S,11R,13S,16S,19S)-N,7-bis(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(1-hydroxyethylamino)acetyl]amino]-25-methoxy-2,5,8,14,17-pentaoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraene-19-carboxamide?

(4R,7S,11R,13S,16S,19S)-N,7-bis(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(1-hydroxyethylamino)acetyl]amino]-25-methoxy-2,5,8,14,17-pentaoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraene-19-carboxamide has a molecular weight of 880.93 g/mol, XLogP of -6.86, 13 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,11R,13S,16S,19S)-N,7-bis(2-amino-2-oxoethyl)-16-[(2R,3R)-3,4-dihydroxybutan-2-yl]-11-hydroxy-4-[[2-(1-hydroxyethylamino)acetyl]amino]-25-methoxy-2,5,8,14,17-pentaoxo-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraene-19-carboxamide is sourced from PubChem (CID 137403252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).