methyl 2-(5,11,17,25-tetratert-butyl-27,28,29,30-tetrahydroxy-21-azapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-21-yl)acetate

C48H63NO6 — CID 10865535

IUPACmethyl 2-(5,11,17,25-tetratert-butyl-27,28,29,30-tetrahydroxy-21-azapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-21-yl)acetate
SMILESCOC(=O)CN1Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)C1
InChIInChI=1S/C48H63NO6/c1-45(2,3)36-17-28-14-29-18-37(46(4,5)6)20-31(42(29)52)16-33-22-39(48(10,11)12)24-35(44(33)54)26-49(27-40(50)55-13)25-34-23-38(47(7,8)9)21-32(43(34)53)15-30(19-36)41(28)51/h17-24,51-54H,14-16,25-27H2,1-13H3
InChIKeySDLBBTOCUPFTFF-UHFFFAOYSA-N
MW750.03 g/mol
LogP9.96
Rot. Bonds2

About methyl 2-(5,11,17,25-tetratert-butyl-27,28,29,30-tetrahydroxy-21-azapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-21-yl)acetate

methyl 2-(5,11,17,25-tetratert-butyl-27,28,29,30-tetrahydroxy-21-azapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-21-yl)acetate (PubChem CID 10865535) has the molecular formula C48H63NO6 and a molecular weight of 750.03 g/mol. Its IUPAC name is methyl 2-(5,11,17,25-tetratert-butyl-27,28,29,30-tetrahydroxy-21-azapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-21-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5,11,17,25-tetratert-butyl-27,28,29,30-tetrahydroxy-21-azapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-21-yl)acetate
PubChem CID10865535
Molecular FormulaC48H63NO6
Molecular Weight750.03 g/mol
Exact Mass749.47
IUPAC Namemethyl 2-(5,11,17,25-tetratert-butyl-27,28,29,30-tetrahydroxy-21-azapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-21-yl)acetate
SMILESCOC(=O)CN1Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)C1
InChIInChI=1S/C48H63NO6/c1-45(2,3)36-17-28-14-29-18-37(46(4,5)6)20-31(42(29)52)16-33-22-39(48(10,11)12)24-35(44(33)54)26-49(27-40(50)55-13)25-34-23-38(47(7,8)9)21-32(43(34)53)15-30(19-36)41(28)51/h17-24,51-54H,14-16,25-27H2,1-13H3
InChIKeySDLBBTOCUPFTFF-UHFFFAOYSA-N
XLogP9.96
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.03
LogP ≤ 59.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl 2-(5,11,17,25-tetratert-butyl-27,28,29,30-tetrahydroxy-21-azapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-21-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,11,17,25-tetratert-butyl-27,28,29,30-tetrahydroxy-21-azapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-21-yl)acetate?
The IUPAC name of methyl 2-(5,11,17,25-tetratert-butyl-27,28,29,30-tetrahydroxy-21-azapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-21-yl)acetate (CID 10865535) is methyl 2-(5,11,17,25-tetratert-butyl-27,28,29,30-tetrahydroxy-21-azapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-21-yl)acetate.
What is the SMILES notation for methyl 2-(5,11,17,25-tetratert-butyl-27,28,29,30-tetrahydroxy-21-azapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-21-yl)acetate?
The canonical SMILES for methyl 2-(5,11,17,25-tetratert-butyl-27,28,29,30-tetrahydroxy-21-azapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-21-yl)acetate is COC(=O)CN1Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)C1.
What is the InChIKey of methyl 2-(5,11,17,25-tetratert-butyl-27,28,29,30-tetrahydroxy-21-azapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-21-yl)acetate?
The InChIKey is SDLBBTOCUPFTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H63NO6/c1-45(2,3)36-17-28-14-29-18-37(46(4,5)6)20-31(42(29)52)16-33-22-39(48(10,11)12)24-35(44(33)54)26-49(27-40(50)55-13)25-34-23-38(47(7,8)9)21-32(43(34)53)15-30(19-36)41(28)51/h17-24,51-54H,14-16,25-27H2,1-13H3.
What are the key properties of methyl 2-(5,11,17,25-tetratert-butyl-27,28,29,30-tetrahydroxy-21-azapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-21-yl)acetate?
methyl 2-(5,11,17,25-tetratert-butyl-27,28,29,30-tetrahydroxy-21-azapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-21-yl)acetate has a molecular weight of 750.03 g/mol, XLogP of 9.96, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,11,17,25-tetratert-butyl-27,28,29,30-tetrahydroxy-21-azapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-21-yl)acetate is sourced from PubChem (CID 10865535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).