(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone

C37H48ClN3O13 — CID 122597961

IUPAC(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone
SMILESCOc1cc2cc(c1Cl)N1CC(=O)C(C)(O)C(=O)N(C)[C@@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2OC
InChIInChI=1S/C37H48ClN3O13/c1-18-11-10-12-26(50-8)37(48)16-24(52-34(46)39-37)19(2)31-36(5,54-31)27-15-28(43)41(22-13-21(30(18)51-9)14-23(49-7)29(22)38)17-25(42)35(4,47)33(45)40(6)20(3)32(44)53-27/h10-14,19-20,24,26-27,30-31,47-48H,15-17H2,1-9H3,(H,39,46)/b12-10+,18-11+/t19-,20+,24+,26-,27+,30?,31?,35?,36+,37+/m1/s1
InChIKeyAAJDLBBDZUKPEN-WKFPDSLNSA-N
MW778.25 g/mol
LogP2.36
Rot. Bonds3

About (1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone

(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone (PubChem CID 122597961) has the molecular formula C37H48ClN3O13 and a molecular weight of 778.25 g/mol. Its IUPAC name is (1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone.

Molecular Properties

Compound Name(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone
PubChem CID122597961
Molecular FormulaC37H48ClN3O13
Molecular Weight778.25 g/mol
Exact Mass777.29
IUPAC Name(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone
SMILESCOc1cc2cc(c1Cl)N1CC(=O)C(C)(O)C(=O)N(C)[C@@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2OC
InChIInChI=1S/C37H48ClN3O13/c1-18-11-10-12-26(50-8)37(48)16-24(52-34(46)39-37)19(2)31-36(5,54-31)27-15-28(43)41(22-13-21(30(18)51-9)14-23(49-7)29(22)38)17-25(42)35(4,47)33(45)40(6)20(3)32(44)53-27/h10-14,19-20,24,26-27,30-31,47-48H,15-17H2,1-9H3,(H,39,46)/b12-10+,18-11+/t19-,20+,24+,26-,27+,30?,31?,35?,36+,37+/m1/s1
InChIKeyAAJDLBBDZUKPEN-WKFPDSLNSA-N
XLogP2.36
TPSA203.00 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.25
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone?
The IUPAC name of (1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone (CID 122597961) is (1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone.
What is the SMILES notation for (1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone?
The canonical SMILES for (1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone is COc1cc2cc(c1Cl)N1CC(=O)C(C)(O)C(=O)N(C)[C@@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2OC.
What is the InChIKey of (1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone?
The InChIKey is AAJDLBBDZUKPEN-WKFPDSLNSA-N. The full InChI is InChI=1S/C37H48ClN3O13/c1-18-11-10-12-26(50-8)37(48)16-24(52-34(46)39-37)19(2)31-36(5,54-31)27-15-28(43)41(22-13-21(30(18)51-9)14-23(49-7)29(22)38)17-25(42)35(4,47)33(45)40(6)20(3)32(44)53-27/h10-14,19-20,24,26-27,30-31,47-48H,15-17H2,1-9H3,(H,39,46)/b12-10+,18-11+/t19-,20+,24+,26-,27+,30?,31?,35?,36+,37+/m1/s1.
What are the key properties of (1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone?
(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone has a molecular weight of 778.25 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone is sourced from PubChem (CID 122597961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).