(6S,10R,12S,15S,18R)-25-[4-(2-aminoethyl)piperazin-1-yl]-6-(2-amino-2-oxoethyl)-15-[(2R,3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-N-[2-[[(2S,3S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4,7,13,16-tetraoxo-2-thia-5,8,14,17,27-pentazatetracyclo[18.7.0.08,12.021,26]heptacosa-1(20),21(26),22,24-tetraene-18-carboxamide

C45H69N13O13S — CID 118287949

About (6S,10R,12S,15S,18R)-25-[4-(2-aminoethyl)piperazin-1-yl]-6-(2-amino-2-oxoethyl)-15-[(2R,3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-N-[2-[[(2S,3S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4,7,13,16-tetraoxo-2-thia-5,8,14,17,27-pentazatetracyclo[18.7.0.08,12.021,26]heptacosa-1(20),21(26),22,24-tetraene-18-carboxamide

(6S,10R,12S,15S,18R)-25-[4-(2-aminoethyl)piperazin-1-yl]-6-(2-amino-2-oxoethyl)-15-[(2R,3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-N-[2-[[(2S,3S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4,7,13,16-tetraoxo-2-thia-5,8,14,17,27-pentazatetracyclo[18.7.0.08,12.021,26]heptacosa-1(20),21(26),22,24-tetraene-18-carboxamide (PubChem CID 118287949) has the molecular formula C45H69N13O13S and a molecular weight of 1032.19 g/mol. Its IUPAC name is (6S,10R,12S,15S,18R)-25-[4-(2-aminoethyl)piperazin-1-yl]-6-(2-amino-2-oxoethyl)-15-[(2R,3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-N-[2-[[(2S,3S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4,7,13,16-tetraoxo-2-thia-5,8,14,17,27-pentazatetracyclo[18.7.0.08,12.021,26]heptacosa-1(20),21(26),22,24-tetraene-18-carboxamide.

Molecular Properties

• Compound Name: (6S,10R,12S,15S,18R)-25-[4-(2-aminoethyl)piperazin-1-yl]-6-(2-amino-2-oxoethyl)-15-[(2R,3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-N-[2-[[(2S,3S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4,7,13,16-tetraoxo-2-thia-5,8,14,17,27-pentazatetracyclo[18.7.0.08,12.021,26]heptacosa-1(20),21(26),22,24-tetraene-18-carboxamide
• PubChem CID: 118287949
• Molecular Formula: C45H69N13O13S
• Molecular Weight: 1032.19 g/mol
• Exact Mass: 1031.49
• IUPAC Name: (6S,10R,12S,15S,18R)-25-[4-(2-aminoethyl)piperazin-1-yl]-6-(2-amino-2-oxoethyl)-15-[(2R,3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-N-[2-[[(2S,3S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4,7,13,16-tetraoxo-2-thia-5,8,14,17,27-pentazatetracyclo[18.7.0.08,12.021,26]heptacosa-1(20),21(26),22,24-tetraene-18-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H]1Cc2c([nH]c3c(N4CCN(CCN)CC4)c(O)ccc23)SCC(=O)N[C@@H](CC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N1)C(=O)NCC(=O)NC
• InChI: InChI=1S/C45H69N13O13S/c1-5-22(2)36(42(69)50-17-33(64)48-4)53-34(65)18-49-40(67)27-15-26-25-6-7-30(61)39(57-12-10-56(9-8-46)11-13-57)38(25)55-44(26)72-21-35(66)51-28(16-32(47)63)45(71)58-19-24(60)14-29(58)41(68)54-37(43(70)52-27)23(3)31(62)20-59/h6-7,22-24,27-29,31,36-37,55,59-62H,5,8-21,46H2,1-4H3,(H2,47,63)(H,48,64)(H,49,67)(H,50,69)(H,51,66)(H,52,70)(H,53,65)(H,54,68)/t22-,23-,24+,27+,28-,29-,31-,36-,37-/m0/s1
• InChIKey: BDDFEPNAPMCWCA-WBOZPAMQSA-N
• XLogP: -5.61
• TPSA: 396.31 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.19
LogP ≤ 5	-5.61
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (6S,10R,12S,15S,18R)-25-[4-(2-aminoethyl)piperazin-1-yl]-6-(2-amino-2-oxoethyl)-15-[(2R,3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-N-[2-[[(2S,3S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4,7,13,16-tetraoxo-2-thia-5,8,14,17,27-pentazatetracyclo[18.7.0.08,12.021,26]heptacosa-1(20),21(26),22,24-tetraene-18-carboxamide?

The IUPAC name of (6S,10R,12S,15S,18R)-25-[4-(2-aminoethyl)piperazin-1-yl]-6-(2-amino-2-oxoethyl)-15-[(2R,3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-N-[2-[[(2S,3S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4,7,13,16-tetraoxo-2-thia-5,8,14,17,27-pentazatetracyclo[18.7.0.08,12.021,26]heptacosa-1(20),21(26),22,24-tetraene-18-carboxamide (CID 118287949) is (6S,10R,12S,15S,18R)-25-[4-(2-aminoethyl)piperazin-1-yl]-6-(2-amino-2-oxoethyl)-15-[(2R,3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-N-[2-[[(2S,3S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4,7,13,16-tetraoxo-2-thia-5,8,14,17,27-pentazatetracyclo[18.7.0.08,12.021,26]heptacosa-1(20),21(26),22,24-tetraene-18-carboxamide.

What is the SMILES notation for (6S,10R,12S,15S,18R)-25-[4-(2-aminoethyl)piperazin-1-yl]-6-(2-amino-2-oxoethyl)-15-[(2R,3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-N-[2-[[(2S,3S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4,7,13,16-tetraoxo-2-thia-5,8,14,17,27-pentazatetracyclo[18.7.0.08,12.021,26]heptacosa-1(20),21(26),22,24-tetraene-18-carboxamide?

The canonical SMILES for (6S,10R,12S,15S,18R)-25-[4-(2-aminoethyl)piperazin-1-yl]-6-(2-amino-2-oxoethyl)-15-[(2R,3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-N-[2-[[(2S,3S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4,7,13,16-tetraoxo-2-thia-5,8,14,17,27-pentazatetracyclo[18.7.0.08,12.021,26]heptacosa-1(20),21(26),22,24-tetraene-18-carboxamide is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H]1Cc2c([nH]c3c(N4CCN(CCN)CC4)c(O)ccc23)SCC(=O)N[C@@H](CC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N1)C(=O)NCC(=O)NC.

What is the InChIKey of (6S,10R,12S,15S,18R)-25-[4-(2-aminoethyl)piperazin-1-yl]-6-(2-amino-2-oxoethyl)-15-[(2R,3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-N-[2-[[(2S,3S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4,7,13,16-tetraoxo-2-thia-5,8,14,17,27-pentazatetracyclo[18.7.0.08,12.021,26]heptacosa-1(20),21(26),22,24-tetraene-18-carboxamide?

The InChIKey is BDDFEPNAPMCWCA-WBOZPAMQSA-N. The full InChI is InChI=1S/C45H69N13O13S/c1-5-22(2)36(42(69)50-17-33(64)48-4)53-34(65)18-49-40(67)27-15-26-25-6-7-30(61)39(57-12-10-56(9-8-46)11-13-57)38(25)55-44(26)72-21-35(66)51-28(16-32(47)63)45(71)58-19-24(60)14-29(58)41(68)54-37(43(70)52-27)23(3)31(62)20-59/h6-7,22-24,27-29,31,36-37,55,59-62H,5,8-21,46H2,1-4H3,(H2,47,63)(H,48,64)(H,49,67)(H,50,69)(H,51,66)(H,52,70)(H,53,65)(H,54,68)/t22-,23-,24+,27+,28-,29-,31-,36-,37-/m0/s1.

What are the key properties of (6S,10R,12S,15S,18R)-25-[4-(2-aminoethyl)piperazin-1-yl]-6-(2-amino-2-oxoethyl)-15-[(2R,3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-N-[2-[[(2S,3S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4,7,13,16-tetraoxo-2-thia-5,8,14,17,27-pentazatetracyclo[18.7.0.08,12.021,26]heptacosa-1(20),21(26),22,24-tetraene-18-carboxamide?

(6S,10R,12S,15S,18R)-25-[4-(2-aminoethyl)piperazin-1-yl]-6-(2-amino-2-oxoethyl)-15-[(2R,3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-N-[2-[[(2S,3S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4,7,13,16-tetraoxo-2-thia-5,8,14,17,27-pentazatetracyclo[18.7.0.08,12.021,26]heptacosa-1(20),21(26),22,24-tetraene-18-carboxamide has a molecular weight of 1032.19 g/mol, XLogP of -5.61, 17 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,10R,12S,15S,18R)-25-[4-(2-aminoethyl)piperazin-1-yl]-6-(2-amino-2-oxoethyl)-15-[(2R,3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-N-[2-[[(2S,3S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4,7,13,16-tetraoxo-2-thia-5,8,14,17,27-pentazatetracyclo[18.7.0.08,12.021,26]heptacosa-1(20),21(26),22,24-tetraene-18-carboxamide is sourced from PubChem (CID 118287949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).