(5S,15S,27S,37S)-5,15,27,37-tetramethyl-3,17,25,39-tetraoxa-6,14,28,36,45,46,47,48-octazapentacyclo[39.3.1.18,12.119,23.130,34]octatetraconta-1(45),8(48),9,11,19(47),20,22,30,32,34(46),41,43-dodecaene-4,7,13,16,26,29,35,38-octone

C40H40N8O12 — CID 10509672

IUPAC(5S,15S,27S,37S)-5,15,27,37-tetramethyl-3,17,25,39-tetraoxa-6,14,28,36,45,46,47,48-octazapentacyclo[39.3.1.18,12.119,23.130,34]octatetraconta-1(45),8(48),9,11,19(47),20,22,30,32,34(46),41,43-dodecaene-4,7,13,16,26,29,35,38-octone
SMILESC[C@@H]1NC(=O)c2cccc(n2)C(=O)N[C@@H](C)C(=O)OCc2cccc(n2)COC(=O)[C@H](C)NC(=O)c2cccc(n2)C(=O)N[C@@H](C)C(=O)OCc2cccc(n2)COC1=O
InChIInChI=1S/C40H40N8O12/c1-21-37(53)57-17-25-9-5-10-26(45-25)18-58-39(55)23(3)43-35(51)31-15-8-16-32(48-31)36(52)44-24(4)40(56)60-20-28-12-6-11-27(46-28)19-59-38(54)22(2)42-34(50)30-14-7-13-29(47-30)33(49)41-21/h5-16,21-24H,17-20H2,1-4H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)/t21-,22-,23-,24-/m0/s1
InChIKeyVSIDPELUAFPGOE-ZJZGAYNASA-N
MW824.80 g/mol
LogP1.03
Rot. Bonds

About (5S,15S,27S,37S)-5,15,27,37-tetramethyl-3,17,25,39-tetraoxa-6,14,28,36,45,46,47,48-octazapentacyclo[39.3.1.18,12.119,23.130,34]octatetraconta-1(45),8(48),9,11,19(47),20,22,30,32,34(46),41,43-dodecaene-4,7,13,16,26,29,35,38-octone

(5S,15S,27S,37S)-5,15,27,37-tetramethyl-3,17,25,39-tetraoxa-6,14,28,36,45,46,47,48-octazapentacyclo[39.3.1.18,12.119,23.130,34]octatetraconta-1(45),8(48),9,11,19(47),20,22,30,32,34(46),41,43-dodecaene-4,7,13,16,26,29,35,38-octone (PubChem CID 10509672) has the molecular formula C40H40N8O12 and a molecular weight of 824.80 g/mol. Its IUPAC name is (5S,15S,27S,37S)-5,15,27,37-tetramethyl-3,17,25,39-tetraoxa-6,14,28,36,45,46,47,48-octazapentacyclo[39.3.1.18,12.119,23.130,34]octatetraconta-1(45),8(48),9,11,19(47),20,22,30,32,34(46),41,43-dodecaene-4,7,13,16,26,29,35,38-octone.

Molecular Properties

Compound Name(5S,15S,27S,37S)-5,15,27,37-tetramethyl-3,17,25,39-tetraoxa-6,14,28,36,45,46,47,48-octazapentacyclo[39.3.1.18,12.119,23.130,34]octatetraconta-1(45),8(48),9,11,19(47),20,22,30,32,34(46),41,43-dodecaene-4,7,13,16,26,29,35,38-octone
PubChem CID10509672
Molecular FormulaC40H40N8O12
Molecular Weight824.80 g/mol
Exact Mass824.28
IUPAC Name(5S,15S,27S,37S)-5,15,27,37-tetramethyl-3,17,25,39-tetraoxa-6,14,28,36,45,46,47,48-octazapentacyclo[39.3.1.18,12.119,23.130,34]octatetraconta-1(45),8(48),9,11,19(47),20,22,30,32,34(46),41,43-dodecaene-4,7,13,16,26,29,35,38-octone
SMILESC[C@@H]1NC(=O)c2cccc(n2)C(=O)N[C@@H](C)C(=O)OCc2cccc(n2)COC(=O)[C@H](C)NC(=O)c2cccc(n2)C(=O)N[C@@H](C)C(=O)OCc2cccc(n2)COC1=O
InChIInChI=1S/C40H40N8O12/c1-21-37(53)57-17-25-9-5-10-26(45-25)18-58-39(55)23(3)43-35(51)31-15-8-16-32(48-31)36(52)44-24(4)40(56)60-20-28-12-6-11-27(46-28)19-59-38(54)22(2)42-34(50)30-14-7-13-29(47-30)33(49)41-21/h5-16,21-24H,17-20H2,1-4H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)/t21-,22-,23-,24-/m0/s1
InChIKeyVSIDPELUAFPGOE-ZJZGAYNASA-N
XLogP1.03
TPSA273.16 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.80
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (5S,15S,27S,37S)-5,15,27,37-tetramethyl-3,17,25,39-tetraoxa-6,14,28,36,45,46,47,48-octazapentacyclo[39.3.1.18,12.119,23.130,34]octatetraconta-1(45),8(48),9,11,19(47),20,22,30,32,34(46),41,43-dodecaene-4,7,13,16,26,29,35,38-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,15S,27S,37S)-5,15,27,37-tetramethyl-3,17,25,39-tetraoxa-6,14,28,36,45,46,47,48-octazapentacyclo[39.3.1.18,12.119,23.130,34]octatetraconta-1(45),8(48),9,11,19(47),20,22,30,32,34(46),41,43-dodecaene-4,7,13,16,26,29,35,38-octone?
The IUPAC name of (5S,15S,27S,37S)-5,15,27,37-tetramethyl-3,17,25,39-tetraoxa-6,14,28,36,45,46,47,48-octazapentacyclo[39.3.1.18,12.119,23.130,34]octatetraconta-1(45),8(48),9,11,19(47),20,22,30,32,34(46),41,43-dodecaene-4,7,13,16,26,29,35,38-octone (CID 10509672) is (5S,15S,27S,37S)-5,15,27,37-tetramethyl-3,17,25,39-tetraoxa-6,14,28,36,45,46,47,48-octazapentacyclo[39.3.1.18,12.119,23.130,34]octatetraconta-1(45),8(48),9,11,19(47),20,22,30,32,34(46),41,43-dodecaene-4,7,13,16,26,29,35,38-octone.
What is the SMILES notation for (5S,15S,27S,37S)-5,15,27,37-tetramethyl-3,17,25,39-tetraoxa-6,14,28,36,45,46,47,48-octazapentacyclo[39.3.1.18,12.119,23.130,34]octatetraconta-1(45),8(48),9,11,19(47),20,22,30,32,34(46),41,43-dodecaene-4,7,13,16,26,29,35,38-octone?
The canonical SMILES for (5S,15S,27S,37S)-5,15,27,37-tetramethyl-3,17,25,39-tetraoxa-6,14,28,36,45,46,47,48-octazapentacyclo[39.3.1.18,12.119,23.130,34]octatetraconta-1(45),8(48),9,11,19(47),20,22,30,32,34(46),41,43-dodecaene-4,7,13,16,26,29,35,38-octone is C[C@@H]1NC(=O)c2cccc(n2)C(=O)N[C@@H](C)C(=O)OCc2cccc(n2)COC(=O)[C@H](C)NC(=O)c2cccc(n2)C(=O)N[C@@H](C)C(=O)OCc2cccc(n2)COC1=O.
What is the InChIKey of (5S,15S,27S,37S)-5,15,27,37-tetramethyl-3,17,25,39-tetraoxa-6,14,28,36,45,46,47,48-octazapentacyclo[39.3.1.18,12.119,23.130,34]octatetraconta-1(45),8(48),9,11,19(47),20,22,30,32,34(46),41,43-dodecaene-4,7,13,16,26,29,35,38-octone?
The InChIKey is VSIDPELUAFPGOE-ZJZGAYNASA-N. The full InChI is InChI=1S/C40H40N8O12/c1-21-37(53)57-17-25-9-5-10-26(45-25)18-58-39(55)23(3)43-35(51)31-15-8-16-32(48-31)36(52)44-24(4)40(56)60-20-28-12-6-11-27(46-28)19-59-38(54)22(2)42-34(50)30-14-7-13-29(47-30)33(49)41-21/h5-16,21-24H,17-20H2,1-4H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)/t21-,22-,23-,24-/m0/s1.
What are the key properties of (5S,15S,27S,37S)-5,15,27,37-tetramethyl-3,17,25,39-tetraoxa-6,14,28,36,45,46,47,48-octazapentacyclo[39.3.1.18,12.119,23.130,34]octatetraconta-1(45),8(48),9,11,19(47),20,22,30,32,34(46),41,43-dodecaene-4,7,13,16,26,29,35,38-octone?
(5S,15S,27S,37S)-5,15,27,37-tetramethyl-3,17,25,39-tetraoxa-6,14,28,36,45,46,47,48-octazapentacyclo[39.3.1.18,12.119,23.130,34]octatetraconta-1(45),8(48),9,11,19(47),20,22,30,32,34(46),41,43-dodecaene-4,7,13,16,26,29,35,38-octone has a molecular weight of 824.80 g/mol, XLogP of 1.03, 0 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,15S,27S,37S)-5,15,27,37-tetramethyl-3,17,25,39-tetraoxa-6,14,28,36,45,46,47,48-octazapentacyclo[39.3.1.18,12.119,23.130,34]octatetraconta-1(45),8(48),9,11,19(47),20,22,30,32,34(46),41,43-dodecaene-4,7,13,16,26,29,35,38-octone is sourced from PubChem (CID 10509672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).