(3S)-3-[[(3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoyl]amino]-4-[[(2S,4S,5R)-1-[[(4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(2S,4S,6R)-6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4,5,6-trihydroxy-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

C73H109N11O28S2 — CID 130380703

About (3S)-3-[[(3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoyl]amino]-4-[[(2S,4S,5R)-1-[[(4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(2S,4S,6R)-6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4,5,6-trihydroxy-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoyl]amino]-4-[[(2S,4S,5R)-1-[[(4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(2S,4S,6R)-6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4,5,6-trihydroxy-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 130380703) has the molecular formula C73H109N11O28S2 and a molecular weight of 1652.86 g/mol. Its IUPAC name is (3S)-3-[[(3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoyl]amino]-4-[[(2S,4S,5R)-1-[[(4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(2S,4S,6R)-6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4,5,6-trihydroxy-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoyl]amino]-4-[[(2S,4S,5R)-1-[[(4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(2S,4S,6R)-6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4,5,6-trihydroxy-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 130380703
• Molecular Formula: C73H109N11O28S2
• Molecular Weight: 1652.86 g/mol
• Exact Mass: 1651.69
• IUPAC Name: (3S)-3-[[(3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoyl]amino]-4-[[(2S,4S,5R)-1-[[(4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(2S,4S,6R)-6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4,5,6-trihydroxy-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@@]1(O)C[C@@H](C)C[C@@](Cc2cc3c(cc2OC)N(C)[C@H]2[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)C(NC(=O)[C@H](C[C@H](O)[C@H](O)CO)NC(=O)[C@H](CC(=O)O)NC(=O)C(N)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)(C(=O)OC)c2[nH]c3ccccc3c2CCN(C)C1
• InChI: InChI=1S/C73H109N11O28S2/c1-8-69(108)27-35(3)28-71(67(106)111-7,57-38(15-19-82(4)34-69)37-13-10-11-14-40(37)75-57)29-36-23-39-44(26-49(36)110-6)83(5)64-72(39)17-20-84-18-12-16-70(9-2,63(72)84)65(104)73(64,109)66(105)80-81-68(107)112-21-22-113-114-33-43(62(102)103)78-61(101)52(56(97)54(95)48(91)32-87)79-59(99)41(24-45(88)46(89)30-85)76-58(98)42(25-50(92)93)77-60(100)51(74)55(96)53(94)47(90)31-86/h10-14,16,23,26,35,41-43,45-48,51-56,63-65,75,85-91,94-97,104,108-109H,8-9,15,17-22,24-25,27-34,74H2,1-7H3,(H,76,98)(H,77,100)(H,78,101)(H,79,99)(H,80,105)(H,81,107)(H,92,93)(H,102,103)/t35-,41+,42+,43+,45+,46-,47-,48-,51?,52?,53-,54-,55-,56?,63+,64-,65-,69-,70-,71+,72-,73+/m1/s1
• InChIKey: YIHQUSVEQNZPHR-CTTZDGEPSA-N
• XLogP: -6.70
• TPSA: 628.71 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1652.86
LogP ≤ 5	-6.70
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoyl]amino]-4-[[(2S,4S,5R)-1-[[(4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(2S,4S,6R)-6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4,5,6-trihydroxy-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoyl]amino]-4-[[(2S,4S,5R)-1-[[(4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(2S,4S,6R)-6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4,5,6-trihydroxy-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (CID 130380703) is (3S)-3-[[(3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoyl]amino]-4-[[(2S,4S,5R)-1-[[(4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(2S,4S,6R)-6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4,5,6-trihydroxy-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoyl]amino]-4-[[(2S,4S,5R)-1-[[(4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(2S,4S,6R)-6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4,5,6-trihydroxy-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoyl]amino]-4-[[(2S,4S,5R)-1-[[(4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(2S,4S,6R)-6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4,5,6-trihydroxy-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is CC[C@@]1(O)C[C@@H](C)C[C@@](Cc2cc3c(cc2OC)N(C)[C@H]2[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)C(NC(=O)[C@H](C[C@H](O)[C@H](O)CO)NC(=O)[C@H](CC(=O)O)NC(=O)C(N)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)(C(=O)OC)c2[nH]c3ccccc3c2CCN(C)C1.

What is the InChIKey of (3S)-3-[[(3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoyl]amino]-4-[[(2S,4S,5R)-1-[[(4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(2S,4S,6R)-6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4,5,6-trihydroxy-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is YIHQUSVEQNZPHR-CTTZDGEPSA-N. The full InChI is InChI=1S/C73H109N11O28S2/c1-8-69(108)27-35(3)28-71(67(106)111-7,57-38(15-19-82(4)34-69)37-13-10-11-14-40(37)75-57)29-36-23-39-44(26-49(36)110-6)83(5)64-72(39)17-20-84-18-12-16-70(9-2,63(72)84)65(104)73(64,109)66(105)80-81-68(107)112-21-22-113-114-33-43(62(102)103)78-61(101)52(56(97)54(95)48(91)32-87)79-59(99)41(24-45(88)46(89)30-85)76-58(98)42(25-50(92)93)77-60(100)51(74)55(96)53(94)47(90)31-86/h10-14,16,23,26,35,41-43,45-48,51-56,63-65,75,85-91,94-97,104,108-109H,8-9,15,17-22,24-25,27-34,74H2,1-7H3,(H,76,98)(H,77,100)(H,78,101)(H,79,99)(H,80,105)(H,81,107)(H,92,93)(H,102,103)/t35-,41+,42+,43+,45+,46-,47-,48-,51?,52?,53-,54-,55-,56?,63+,64-,65-,69-,70-,71+,72-,73+/m1/s1.

What are the key properties of (3S)-3-[[(3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoyl]amino]-4-[[(2S,4S,5R)-1-[[(4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(2S,4S,6R)-6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4,5,6-trihydroxy-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoyl]amino]-4-[[(2S,4S,5R)-1-[[(4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(2S,4S,6R)-6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4,5,6-trihydroxy-1-oxohexan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1652.86 g/mol, XLogP of -6.70, 36 rotatable bonds, 24 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoyl]amino]-4-[[(2S,4S,5R)-1-[[(4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(2S,4S,6R)-6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4,5,6-trihydroxy-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 130380703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).