(2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid

C57H81N7O20S — CID 10796418

IUPAC(2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
SMILESCOC(CC1OC(=O)CC(O)CC(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)CC(=O)C(C)C(OC)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/CC(OC)C1C)C(C)CCC(=O)C(C)C(OC(C)=O)C(C)/C=C/N(C)C=O
InChIInChI=1S/C57H81N7O20S/c1-30(14-16-43(68)32(3)52(83-35(6)66)31(2)18-19-64(7)29-65)46(78-9)23-47-34(5)45(77-8)12-11-13-49-61-40(26-80-49)55-63-41(27-82-55)56-62-39(25-81-56)53(79-10)33(4)44(69)22-37(20-36(67)21-51(73)84-47)85-28-42(54(74)59-24-50(71)72)60-48(70)17-15-38(58)57(75)76/h11,13,18-19,25-27,29-34,36-38,42,45-47,52-53,67H,12,14-17,20-24,28,58H2,1-10H3,(H,59,74)(H,60,70)(H,71,72)(H,75,76)/b13-11+,19-18+/t30?,31?,32?,33?,34?,36?,37?,38-,42-,45?,46?,47?,52?,53?/m0/s1
InChIKeyRVLWNQNWLCPIMQ-KHVBKCRUSA-N
MW1216.37 g/mol
LogP4.56
Rot. Bonds27

About (2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid

(2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid (PubChem CID 10796418) has the molecular formula C57H81N7O20S and a molecular weight of 1216.37 g/mol. Its IUPAC name is (2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
PubChem CID10796418
Molecular FormulaC57H81N7O20S
Molecular Weight1216.37 g/mol
Exact Mass1215.53
IUPAC Name(2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
SMILESCOC(CC1OC(=O)CC(O)CC(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)CC(=O)C(C)C(OC)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/CC(OC)C1C)C(C)CCC(=O)C(C)C(OC(C)=O)C(C)/C=C/N(C)C=O
InChIInChI=1S/C57H81N7O20S/c1-30(14-16-43(68)32(3)52(83-35(6)66)31(2)18-19-64(7)29-65)46(78-9)23-47-34(5)45(77-8)12-11-13-49-61-40(26-80-49)55-63-41(27-82-55)56-62-39(25-81-56)53(79-10)33(4)44(69)22-37(20-36(67)21-51(73)84-47)85-28-42(54(74)59-24-50(71)72)60-48(70)17-15-38(58)57(75)76/h11,13,18-19,25-27,29-34,36-38,42,45-47,52-53,67H,12,14-17,20-24,28,58H2,1-10H3,(H,59,74)(H,60,70)(H,71,72)(H,75,76)/b13-11+,19-18+/t30?,31?,32?,33?,34?,36?,37?,38-,42-,45?,46?,47?,52?,53?/m0/s1
InChIKeyRVLWNQNWLCPIMQ-KHVBKCRUSA-N
XLogP4.56
TPSA391.88 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.37
LogP ≤ 54.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid (CID 10796418) is (2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid is COC(CC1OC(=O)CC(O)CC(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)CC(=O)C(C)C(OC)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/CC(OC)C1C)C(C)CCC(=O)C(C)C(OC(C)=O)C(C)/C=C/N(C)C=O.
What is the InChIKey of (2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?
The InChIKey is RVLWNQNWLCPIMQ-KHVBKCRUSA-N. The full InChI is InChI=1S/C57H81N7O20S/c1-30(14-16-43(68)32(3)52(83-35(6)66)31(2)18-19-64(7)29-65)46(78-9)23-47-34(5)45(77-8)12-11-13-49-61-40(26-80-49)55-63-41(27-82-55)56-62-39(25-81-56)53(79-10)33(4)44(69)22-37(20-36(67)21-51(73)84-47)85-28-42(54(74)59-24-50(71)72)60-48(70)17-15-38(58)57(75)76/h11,13,18-19,25-27,29-34,36-38,42,45-47,52-53,67H,12,14-17,20-24,28,58H2,1-10H3,(H,59,74)(H,60,70)(H,71,72)(H,75,76)/b13-11+,19-18+/t30?,31?,32?,33?,34?,36?,37?,38-,42-,45?,46?,47?,52?,53?/m0/s1.
What are the key properties of (2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?
(2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid has a molecular weight of 1216.37 g/mol, XLogP of 4.56, 27 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2R)-3-[[(24E)-20-[(E)-8-acetyloxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid is sourced from PubChem (CID 10796418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).