(4S,9S,19S,24S,34S,39S)-14,29,44-trimethyl-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),12,14,16(48),27(47),28,30,42(46),43-nonaene-46,47,48-triol

C45H66N6O3 — CID 102285175

IUPAC(4S,9S,19S,24S,34S,39S)-14,29,44-trimethyl-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),12,14,16(48),27(47),28,30,42(46),43-nonaene-46,47,48-triol
SMILESCc1cc2c(O)c(c1)CN[C@H]1CCCC[C@@H]1NCc1cc(C)cc(c1O)CN[C@H]1CCCC[C@@H]1NCc1cc(C)cc(c1O)CN[C@H]1CCCC[C@@H]1NC2
InChIInChI=1S/C45H66N6O3/c1-28-16-31-22-46-37-10-4-6-12-39(37)48-24-33-18-29(2)20-35(44(33)53)26-50-41-14-8-9-15-42(41)51-27-36-21-30(3)19-34(45(36)54)25-49-40-13-7-5-11-38(40)47-23-32(17-28)43(31)52/h16-21,37-42,46-54H,4-15,22-27H2,1-3H3/t37-,38-,39-,40-,41-,42-/m0/s1
InChIKeyCSHKEQSALRBDHY-UJKKYYSESA-N
MW739.06 g/mol
LogP6.61
Rot. Bonds

About (4S,9S,19S,24S,34S,39S)-14,29,44-trimethyl-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),12,14,16(48),27(47),28,30,42(46),43-nonaene-46,47,48-triol

(4S,9S,19S,24S,34S,39S)-14,29,44-trimethyl-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),12,14,16(48),27(47),28,30,42(46),43-nonaene-46,47,48-triol (PubChem CID 102285175) has the molecular formula C45H66N6O3 and a molecular weight of 739.06 g/mol. Its IUPAC name is (4S,9S,19S,24S,34S,39S)-14,29,44-trimethyl-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),12,14,16(48),27(47),28,30,42(46),43-nonaene-46,47,48-triol.

Molecular Properties

Compound Name(4S,9S,19S,24S,34S,39S)-14,29,44-trimethyl-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),12,14,16(48),27(47),28,30,42(46),43-nonaene-46,47,48-triol
PubChem CID102285175
Molecular FormulaC45H66N6O3
Molecular Weight739.06 g/mol
Exact Mass738.52
IUPAC Name(4S,9S,19S,24S,34S,39S)-14,29,44-trimethyl-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),12,14,16(48),27(47),28,30,42(46),43-nonaene-46,47,48-triol
SMILESCc1cc2c(O)c(c1)CN[C@H]1CCCC[C@@H]1NCc1cc(C)cc(c1O)CN[C@H]1CCCC[C@@H]1NCc1cc(C)cc(c1O)CN[C@H]1CCCC[C@@H]1NC2
InChIInChI=1S/C45H66N6O3/c1-28-16-31-22-46-37-10-4-6-12-39(37)48-24-33-18-29(2)20-35(44(33)53)26-50-41-14-8-9-15-42(41)51-27-36-21-30(3)19-34(45(36)54)25-49-40-13-7-5-11-38(40)47-23-32(17-28)43(31)52/h16-21,37-42,46-54H,4-15,22-27H2,1-3H3/t37-,38-,39-,40-,41-,42-/m0/s1
InChIKeyCSHKEQSALRBDHY-UJKKYYSESA-N
XLogP6.61
TPSA132.87 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.06
LogP ≤ 56.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,9S,19S,24S,34S,39S)-14,29,44-trimethyl-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),12,14,16(48),27(47),28,30,42(46),43-nonaene-46,47,48-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,9S,19S,24S,34S,39S)-14,29,44-trimethyl-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),12,14,16(48),27(47),28,30,42(46),43-nonaene-46,47,48-triol?
The IUPAC name of (4S,9S,19S,24S,34S,39S)-14,29,44-trimethyl-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),12,14,16(48),27(47),28,30,42(46),43-nonaene-46,47,48-triol (CID 102285175) is (4S,9S,19S,24S,34S,39S)-14,29,44-trimethyl-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),12,14,16(48),27(47),28,30,42(46),43-nonaene-46,47,48-triol.
What is the SMILES notation for (4S,9S,19S,24S,34S,39S)-14,29,44-trimethyl-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),12,14,16(48),27(47),28,30,42(46),43-nonaene-46,47,48-triol?
The canonical SMILES for (4S,9S,19S,24S,34S,39S)-14,29,44-trimethyl-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),12,14,16(48),27(47),28,30,42(46),43-nonaene-46,47,48-triol is Cc1cc2c(O)c(c1)CN[C@H]1CCCC[C@@H]1NCc1cc(C)cc(c1O)CN[C@H]1CCCC[C@@H]1NCc1cc(C)cc(c1O)CN[C@H]1CCCC[C@@H]1NC2.
What is the InChIKey of (4S,9S,19S,24S,34S,39S)-14,29,44-trimethyl-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),12,14,16(48),27(47),28,30,42(46),43-nonaene-46,47,48-triol?
The InChIKey is CSHKEQSALRBDHY-UJKKYYSESA-N. The full InChI is InChI=1S/C45H66N6O3/c1-28-16-31-22-46-37-10-4-6-12-39(37)48-24-33-18-29(2)20-35(44(33)53)26-50-41-14-8-9-15-42(41)51-27-36-21-30(3)19-34(45(36)54)25-49-40-13-7-5-11-38(40)47-23-32(17-28)43(31)52/h16-21,37-42,46-54H,4-15,22-27H2,1-3H3/t37-,38-,39-,40-,41-,42-/m0/s1.
What are the key properties of (4S,9S,19S,24S,34S,39S)-14,29,44-trimethyl-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),12,14,16(48),27(47),28,30,42(46),43-nonaene-46,47,48-triol?
(4S,9S,19S,24S,34S,39S)-14,29,44-trimethyl-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),12,14,16(48),27(47),28,30,42(46),43-nonaene-46,47,48-triol has a molecular weight of 739.06 g/mol, XLogP of 6.61, 0 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9S,19S,24S,34S,39S)-14,29,44-trimethyl-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),12,14,16(48),27(47),28,30,42(46),43-nonaene-46,47,48-triol is sourced from PubChem (CID 102285175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).