(19S,27S,51S)-2,9,37-trimethoxy-19,27,51-trimethyl-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione

C60H66N4O12 — CID 138964590

IUPAC(19S,27S,51S)-2,9,37-trimethoxy-19,27,51-trimethyl-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione
SMILESCOc1cc2c3cc1OCCOc1ccc(cc1)[C@H](C)NC(=O)CN1CC(=O)N[C@H](C)c4ccc(cc4)OCCOc4cc(c(cc4OC)Cc4cc(c(OC)cc4C3)OCCOc3ccc(cc3)[C@@H](C)NC(=O)C1)C2
InChIInChI=1S/C60H66N4O12/c1-37-40-7-13-49(14-8-40)71-19-22-74-55-31-46-25-44-29-53(69-5)57-33-48(44)27-45-30-54(70-6)56(32-47(45)26-43(46)28-52(55)68-4)75-23-20-72-50-15-9-41(10-16-50)38(2)62-59(66)35-64(34-58(65)61-37)36-60(67)63-39(3)42-11-17-51(18-12-42)73-21-24-76-57/h7-18,28-33,37-39H,19-27,34-36H2,1-6H3,(H,61,65)(H,62,66)(H,63,67)/t37-,38-,39+/m1/s1
InChIKeyRHPAMYVKQMYFRX-PHAUOLPESA-N
MW1035.20 g/mol
LogP8.03
Rot. Bonds3

About (19S,27S,51S)-2,9,37-trimethoxy-19,27,51-trimethyl-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione

(19S,27S,51S)-2,9,37-trimethoxy-19,27,51-trimethyl-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione (PubChem CID 138964590) has the molecular formula C60H66N4O12 and a molecular weight of 1035.20 g/mol. Its IUPAC name is (19S,27S,51S)-2,9,37-trimethoxy-19,27,51-trimethyl-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione.

Molecular Properties

Compound Name(19S,27S,51S)-2,9,37-trimethoxy-19,27,51-trimethyl-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione
PubChem CID138964590
Molecular FormulaC60H66N4O12
Molecular Weight1035.20 g/mol
Exact Mass1034.47
IUPAC Name(19S,27S,51S)-2,9,37-trimethoxy-19,27,51-trimethyl-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione
SMILESCOc1cc2c3cc1OCCOc1ccc(cc1)[C@H](C)NC(=O)CN1CC(=O)N[C@H](C)c4ccc(cc4)OCCOc4cc(c(cc4OC)Cc4cc(c(OC)cc4C3)OCCOc3ccc(cc3)[C@@H](C)NC(=O)C1)C2
InChIInChI=1S/C60H66N4O12/c1-37-40-7-13-49(14-8-40)71-19-22-74-55-31-46-25-44-29-53(69-5)57-33-48(44)27-45-30-54(70-6)56(32-47(45)26-43(46)28-52(55)68-4)75-23-20-72-50-15-9-41(10-16-50)38(2)62-59(66)35-64(34-58(65)61-37)36-60(67)63-39(3)42-11-17-51(18-12-42)73-21-24-76-57/h7-18,28-33,37-39H,19-27,34-36H2,1-6H3,(H,61,65)(H,62,66)(H,63,67)/t37-,38-,39+/m1/s1
InChIKeyRHPAMYVKQMYFRX-PHAUOLPESA-N
XLogP8.03
TPSA173.61 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.20
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (19S,27S,51S)-2,9,37-trimethoxy-19,27,51-trimethyl-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19S,27S,51S)-2,9,37-trimethoxy-19,27,51-trimethyl-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione?
The IUPAC name of (19S,27S,51S)-2,9,37-trimethoxy-19,27,51-trimethyl-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione (CID 138964590) is (19S,27S,51S)-2,9,37-trimethoxy-19,27,51-trimethyl-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione.
What is the SMILES notation for (19S,27S,51S)-2,9,37-trimethoxy-19,27,51-trimethyl-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione?
The canonical SMILES for (19S,27S,51S)-2,9,37-trimethoxy-19,27,51-trimethyl-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione is COc1cc2c3cc1OCCOc1ccc(cc1)[C@H](C)NC(=O)CN1CC(=O)N[C@H](C)c4ccc(cc4)OCCOc4cc(c(cc4OC)Cc4cc(c(OC)cc4C3)OCCOc3ccc(cc3)[C@@H](C)NC(=O)C1)C2.
What is the InChIKey of (19S,27S,51S)-2,9,37-trimethoxy-19,27,51-trimethyl-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione?
The InChIKey is RHPAMYVKQMYFRX-PHAUOLPESA-N. The full InChI is InChI=1S/C60H66N4O12/c1-37-40-7-13-49(14-8-40)71-19-22-74-55-31-46-25-44-29-53(69-5)57-33-48(44)27-45-30-54(70-6)56(32-47(45)26-43(46)28-52(55)68-4)75-23-20-72-50-15-9-41(10-16-50)38(2)62-59(66)35-64(34-58(65)61-37)36-60(67)63-39(3)42-11-17-51(18-12-42)73-21-24-76-57/h7-18,28-33,37-39H,19-27,34-36H2,1-6H3,(H,61,65)(H,62,66)(H,63,67)/t37-,38-,39+/m1/s1.
What are the key properties of (19S,27S,51S)-2,9,37-trimethoxy-19,27,51-trimethyl-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione?
(19S,27S,51S)-2,9,37-trimethoxy-19,27,51-trimethyl-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione has a molecular weight of 1035.20 g/mol, XLogP of 8.03, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (19S,27S,51S)-2,9,37-trimethoxy-19,27,51-trimethyl-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene-21,25,53-trione is sourced from PubChem (CID 138964590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).