(13S,32S)-13,32-bis(phenylmethoxymethyl)-1,9,12,15,18,19,20,28,31,34,37,38-dodecazapentacyclo[34.2.1.117,20.02,7.021,26]tetraconta-2,4,6,17(40),18,21,23,25,36(39),37-decaene-8,11,14,27,30,33-hexone

C44H44N12O8 — CID 11672368

IUPAC(13S,32S)-13,32-bis(phenylmethoxymethyl)-1,9,12,15,18,19,20,28,31,34,37,38-dodecazapentacyclo[34.2.1.117,20.02,7.021,26]tetraconta-2,4,6,17(40),18,21,23,25,36(39),37-decaene-8,11,14,27,30,33-hexone
SMILESO=C1CNC(=O)c2ccccc2-n2cc(nn2)CNC(=O)[C@H](COCc2ccccc2)NC(=O)CNC(=O)c2ccccc2-n2cc(nn2)CNC(=O)[C@H](COCc2ccccc2)N1
InChIInChI=1S/C44H44N12O8/c57-39-21-47-41(59)33-15-7-9-17-37(33)56-24-32(52-54-56)20-46-44(62)36(28-64-26-30-13-5-2-6-14-30)50-40(58)22-48-42(60)34-16-8-10-18-38(34)55-23-31(51-53-55)19-45-43(61)35(49-39)27-63-25-29-11-3-1-4-12-29/h1-18,23-24,35-36H,19-22,25-28H2,(H,45,61)(H,46,62)(H,47,59)(H,48,60)(H,49,57)(H,50,58)/t35-,36-/m0/s1
InChIKeyWEENUGYLPHBVQK-ZPGRZCPFSA-N
MW868.91 g/mol
LogP0.66
Rot. Bonds8

About (13S,32S)-13,32-bis(phenylmethoxymethyl)-1,9,12,15,18,19,20,28,31,34,37,38-dodecazapentacyclo[34.2.1.117,20.02,7.021,26]tetraconta-2,4,6,17(40),18,21,23,25,36(39),37-decaene-8,11,14,27,30,33-hexone

(13S,32S)-13,32-bis(phenylmethoxymethyl)-1,9,12,15,18,19,20,28,31,34,37,38-dodecazapentacyclo[34.2.1.117,20.02,7.021,26]tetraconta-2,4,6,17(40),18,21,23,25,36(39),37-decaene-8,11,14,27,30,33-hexone (PubChem CID 11672368) has the molecular formula C44H44N12O8 and a molecular weight of 868.91 g/mol. Its IUPAC name is (13S,32S)-13,32-bis(phenylmethoxymethyl)-1,9,12,15,18,19,20,28,31,34,37,38-dodecazapentacyclo[34.2.1.117,20.02,7.021,26]tetraconta-2,4,6,17(40),18,21,23,25,36(39),37-decaene-8,11,14,27,30,33-hexone.

Molecular Properties

Compound Name(13S,32S)-13,32-bis(phenylmethoxymethyl)-1,9,12,15,18,19,20,28,31,34,37,38-dodecazapentacyclo[34.2.1.117,20.02,7.021,26]tetraconta-2,4,6,17(40),18,21,23,25,36(39),37-decaene-8,11,14,27,30,33-hexone
PubChem CID11672368
Molecular FormulaC44H44N12O8
Molecular Weight868.91 g/mol
Exact Mass868.34
IUPAC Name(13S,32S)-13,32-bis(phenylmethoxymethyl)-1,9,12,15,18,19,20,28,31,34,37,38-dodecazapentacyclo[34.2.1.117,20.02,7.021,26]tetraconta-2,4,6,17(40),18,21,23,25,36(39),37-decaene-8,11,14,27,30,33-hexone
SMILESO=C1CNC(=O)c2ccccc2-n2cc(nn2)CNC(=O)[C@H](COCc2ccccc2)NC(=O)CNC(=O)c2ccccc2-n2cc(nn2)CNC(=O)[C@H](COCc2ccccc2)N1
InChIInChI=1S/C44H44N12O8/c57-39-21-47-41(59)33-15-7-9-17-37(33)56-24-32(52-54-56)20-46-44(62)36(28-64-26-30-13-5-2-6-14-30)50-40(58)22-48-42(60)34-16-8-10-18-38(34)55-23-31(51-53-55)19-45-43(61)35(49-39)27-63-25-29-11-3-1-4-12-29/h1-18,23-24,35-36H,19-22,25-28H2,(H,45,61)(H,46,62)(H,47,59)(H,48,60)(H,49,57)(H,50,58)/t35-,36-/m0/s1
InChIKeyWEENUGYLPHBVQK-ZPGRZCPFSA-N
XLogP0.66
TPSA254.48 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.91
LogP ≤ 50.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (13S,32S)-13,32-bis(phenylmethoxymethyl)-1,9,12,15,18,19,20,28,31,34,37,38-dodecazapentacyclo[34.2.1.117,20.02,7.021,26]tetraconta-2,4,6,17(40),18,21,23,25,36(39),37-decaene-8,11,14,27,30,33-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S,32S)-13,32-bis(phenylmethoxymethyl)-1,9,12,15,18,19,20,28,31,34,37,38-dodecazapentacyclo[34.2.1.117,20.02,7.021,26]tetraconta-2,4,6,17(40),18,21,23,25,36(39),37-decaene-8,11,14,27,30,33-hexone?
The IUPAC name of (13S,32S)-13,32-bis(phenylmethoxymethyl)-1,9,12,15,18,19,20,28,31,34,37,38-dodecazapentacyclo[34.2.1.117,20.02,7.021,26]tetraconta-2,4,6,17(40),18,21,23,25,36(39),37-decaene-8,11,14,27,30,33-hexone (CID 11672368) is (13S,32S)-13,32-bis(phenylmethoxymethyl)-1,9,12,15,18,19,20,28,31,34,37,38-dodecazapentacyclo[34.2.1.117,20.02,7.021,26]tetraconta-2,4,6,17(40),18,21,23,25,36(39),37-decaene-8,11,14,27,30,33-hexone.
What is the SMILES notation for (13S,32S)-13,32-bis(phenylmethoxymethyl)-1,9,12,15,18,19,20,28,31,34,37,38-dodecazapentacyclo[34.2.1.117,20.02,7.021,26]tetraconta-2,4,6,17(40),18,21,23,25,36(39),37-decaene-8,11,14,27,30,33-hexone?
The canonical SMILES for (13S,32S)-13,32-bis(phenylmethoxymethyl)-1,9,12,15,18,19,20,28,31,34,37,38-dodecazapentacyclo[34.2.1.117,20.02,7.021,26]tetraconta-2,4,6,17(40),18,21,23,25,36(39),37-decaene-8,11,14,27,30,33-hexone is O=C1CNC(=O)c2ccccc2-n2cc(nn2)CNC(=O)[C@H](COCc2ccccc2)NC(=O)CNC(=O)c2ccccc2-n2cc(nn2)CNC(=O)[C@H](COCc2ccccc2)N1.
What is the InChIKey of (13S,32S)-13,32-bis(phenylmethoxymethyl)-1,9,12,15,18,19,20,28,31,34,37,38-dodecazapentacyclo[34.2.1.117,20.02,7.021,26]tetraconta-2,4,6,17(40),18,21,23,25,36(39),37-decaene-8,11,14,27,30,33-hexone?
The InChIKey is WEENUGYLPHBVQK-ZPGRZCPFSA-N. The full InChI is InChI=1S/C44H44N12O8/c57-39-21-47-41(59)33-15-7-9-17-37(33)56-24-32(52-54-56)20-46-44(62)36(28-64-26-30-13-5-2-6-14-30)50-40(58)22-48-42(60)34-16-8-10-18-38(34)55-23-31(51-53-55)19-45-43(61)35(49-39)27-63-25-29-11-3-1-4-12-29/h1-18,23-24,35-36H,19-22,25-28H2,(H,45,61)(H,46,62)(H,47,59)(H,48,60)(H,49,57)(H,50,58)/t35-,36-/m0/s1.
What are the key properties of (13S,32S)-13,32-bis(phenylmethoxymethyl)-1,9,12,15,18,19,20,28,31,34,37,38-dodecazapentacyclo[34.2.1.117,20.02,7.021,26]tetraconta-2,4,6,17(40),18,21,23,25,36(39),37-decaene-8,11,14,27,30,33-hexone?
(13S,32S)-13,32-bis(phenylmethoxymethyl)-1,9,12,15,18,19,20,28,31,34,37,38-dodecazapentacyclo[34.2.1.117,20.02,7.021,26]tetraconta-2,4,6,17(40),18,21,23,25,36(39),37-decaene-8,11,14,27,30,33-hexone has a molecular weight of 868.91 g/mol, XLogP of 0.66, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,32S)-13,32-bis(phenylmethoxymethyl)-1,9,12,15,18,19,20,28,31,34,37,38-dodecazapentacyclo[34.2.1.117,20.02,7.021,26]tetraconta-2,4,6,17(40),18,21,23,25,36(39),37-decaene-8,11,14,27,30,33-hexone is sourced from PubChem (CID 11672368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).