(1S,2R,4S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-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

C36H46ClN3O12 — CID 44559003

IUPAC(1S,2R,4S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-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)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C36H46ClN3O12/c1-18-10-9-11-26(49-8)36(47)16-24(50-33(45)38-36)19(2)30-35(5,52-30)27-15-28(42)40(22-13-21(12-18)14-23(48-7)29(22)37)17-25(41)34(4,46)32(44)39(6)20(3)31(43)51-27/h9-11,13-14,19-20,24,26-27,30,46-47H,12,15-17H2,1-8H3,(H,38,45)/b11-9+,18-10+/t19-,20+,24+,26-,27+,30+,34?,35-,36+/m1/s1
InChIKeySACVYYUVECPLJH-JJZKEMGDSA-N
MW748.23 g/mol
LogP2.22
Rot. Bonds2

About (1S,2R,4S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-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,2R,4S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-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 44559003) has the molecular formula C36H46ClN3O12 and a molecular weight of 748.23 g/mol. Its IUPAC name is (1S,2R,4S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-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,2R,4S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-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 CID44559003
Molecular FormulaC36H46ClN3O12
Molecular Weight748.23 g/mol
Exact Mass747.28
IUPAC Name(1S,2R,4S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-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)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C36H46ClN3O12/c1-18-10-9-11-26(49-8)36(47)16-24(50-33(45)38-36)19(2)30-35(5,52-30)27-15-28(42)40(22-13-21(12-18)14-23(48-7)29(22)37)17-25(41)34(4,46)32(44)39(6)20(3)31(43)51-27/h9-11,13-14,19-20,24,26-27,30,46-47H,12,15-17H2,1-8H3,(H,38,45)/b11-9+,18-10+/t19-,20+,24+,26-,27+,30+,34?,35-,36+/m1/s1
InChIKeySACVYYUVECPLJH-JJZKEMGDSA-N
XLogP2.22
TPSA193.77 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.23
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-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,2R,4S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-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,2R,4S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-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 44559003) is (1S,2R,4S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-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,2R,4S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-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,2R,4S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-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)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.
What is the InChIKey of (1S,2R,4S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-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 SACVYYUVECPLJH-JJZKEMGDSA-N. The full InChI is InChI=1S/C36H46ClN3O12/c1-18-10-9-11-26(49-8)36(47)16-24(50-33(45)38-36)19(2)30-35(5,52-30)27-15-28(42)40(22-13-21(12-18)14-23(48-7)29(22)37)17-25(41)34(4,46)32(44)39(6)20(3)31(43)51-27/h9-11,13-14,19-20,24,26-27,30,46-47H,12,15-17H2,1-8H3,(H,38,45)/b11-9+,18-10+/t19-,20+,24+,26-,27+,30+,34?,35-,36+/m1/s1.
What are the key properties of (1S,2R,4S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-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,2R,4S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-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 748.23 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-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 44559003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).