(5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one

C52H70N4O9S2 — CID 162824621

IUPAC(5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one
SMILESCOc1c(O)ccc2c1C#CCc1cc(c3c4c1OCN[C@]15CCCC[C@H]1C[C@@H]([C@@H](CO)OC)CC[C@H]5C#C[C@@H]1N/C(N)=N/[C@H](C(C)C)CSSC[C@H]1[C@@H](C3)[C@H](O)O4)CC[C@H](O)CC(=O)CC2
InChIInChI=1S/C52H70N4O9S2/c1-30(2)44-28-67-66-27-42-41-25-40-32-13-18-38(59)24-37(58)17-12-31-14-20-45(60)48(63-4)39(31)10-7-8-34(22-32)47(49(40)65-50(41)61)64-29-54-52-21-6-5-9-36(52)23-33(46(26-57)62-3)11-15-35(52)16-19-43(42)55-51(53)56-44/h14,20,22,30,33,35-36,38,41-44,46,50,54,57,59-61H,5-6,8-9,11-13,15,17-18,21,23-29H2,1-4H3,(H3,53,55,56)/t33-,35-,36-,38-,41+,42-,43-,44-,46+,50+,52-/m0/s1
InChIKeyKCAIHYPAVIUMHA-TXTUDPLGSA-N
MW959.28 g/mol
LogP5.67
Rot. Bonds5

About (5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one

(5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one (PubChem CID 162824621) has the molecular formula C52H70N4O9S2 and a molecular weight of 959.28 g/mol. Its IUPAC name is (5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one.

Molecular Properties

Compound Name(5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one
PubChem CID162824621
Molecular FormulaC52H70N4O9S2
Molecular Weight959.28 g/mol
Exact Mass958.46
IUPAC Name(5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one
SMILESCOc1c(O)ccc2c1C#CCc1cc(c3c4c1OCN[C@]15CCCC[C@H]1C[C@@H]([C@@H](CO)OC)CC[C@H]5C#C[C@@H]1N/C(N)=N/[C@H](C(C)C)CSSC[C@H]1[C@@H](C3)[C@H](O)O4)CC[C@H](O)CC(=O)CC2
InChIInChI=1S/C52H70N4O9S2/c1-30(2)44-28-67-66-27-42-41-25-40-32-13-18-38(59)24-37(58)17-12-31-14-20-45(60)48(63-4)39(31)10-7-8-34(22-32)47(49(40)65-50(41)61)64-29-54-52-21-6-5-9-36(52)23-33(46(26-57)62-3)11-15-35(52)16-19-43(42)55-51(53)56-44/h14,20,22,30,33,35-36,38,41-44,46,50,54,57,59-61H,5-6,8-9,11-13,15,17-18,21,23-29H2,1-4H3,(H3,53,55,56)/t33-,35-,36-,38-,41+,42-,43-,44-,46+,50+,52-/m0/s1
InChIKeyKCAIHYPAVIUMHA-TXTUDPLGSA-N
XLogP5.67
TPSA197.35 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500959.28
LogP ≤ 55.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one?
The IUPAC name of (5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one (CID 162824621) is (5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one.
What is the SMILES notation for (5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one?
The canonical SMILES for (5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one is COc1c(O)ccc2c1C#CCc1cc(c3c4c1OCN[C@]15CCCC[C@H]1C[C@@H]([C@@H](CO)OC)CC[C@H]5C#C[C@@H]1N/C(N)=N/[C@H](C(C)C)CSSC[C@H]1[C@@H](C3)[C@H](O)O4)CC[C@H](O)CC(=O)CC2.
What is the InChIKey of (5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one?
The InChIKey is KCAIHYPAVIUMHA-TXTUDPLGSA-N. The full InChI is InChI=1S/C52H70N4O9S2/c1-30(2)44-28-67-66-27-42-41-25-40-32-13-18-38(59)24-37(58)17-12-31-14-20-45(60)48(63-4)39(31)10-7-8-34(22-32)47(49(40)65-50(41)61)64-29-54-52-21-6-5-9-36(52)23-33(46(26-57)62-3)11-15-35(52)16-19-43(42)55-51(53)56-44/h14,20,22,30,33,35-36,38,41-44,46,50,54,57,59-61H,5-6,8-9,11-13,15,17-18,21,23-29H2,1-4H3,(H3,53,55,56)/t33-,35-,36-,38-,41+,42-,43-,44-,46+,50+,52-/m0/s1.
What are the key properties of (5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one?
(5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one has a molecular weight of 959.28 g/mol, XLogP of 5.67, 5 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one is sourced from PubChem (CID 162824621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).