(1R,10R,12S,13S,18R,20R)-10-methyl-15-phenyl-20-phenylmethoxy-11,14,16,19-tetraoxa-2-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8-trien-3-one

C29H27NO6 — CID 102572427

IUPAC(1R,10R,12S,13S,18R,20R)-10-methyl-15-phenyl-20-phenylmethoxy-11,14,16,19-tetraoxa-2-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8-trien-3-one
SMILESC[C@]12O[C@@H]3[C@@H]4OC(c5ccccc5)OC[C@H]4O[C@@H](OCc4ccccc4)[C@@H]3N1C(=O)c1ccccc12
InChIInChI=1S/C29H27NO6/c1-29-21-15-9-8-14-20(21)26(31)30(29)23-25(36-29)24-22(17-33-27(35-24)19-12-6-3-7-13-19)34-28(23)32-16-18-10-4-2-5-11-18/h2-15,22-25,27-28H,16-17H2,1H3/t22-,23-,24-,25+,27?,28-,29-/m1/s1
InChIKeyOKNWANQDIZDUKP-PJSHNUATSA-N
MW485.54 g/mol
LogP4.14
Rot. Bonds4

About (1R,10R,12S,13S,18R,20R)-10-methyl-15-phenyl-20-phenylmethoxy-11,14,16,19-tetraoxa-2-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8-trien-3-one

(1R,10R,12S,13S,18R,20R)-10-methyl-15-phenyl-20-phenylmethoxy-11,14,16,19-tetraoxa-2-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8-trien-3-one (PubChem CID 102572427) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is (1R,10R,12S,13S,18R,20R)-10-methyl-15-phenyl-20-phenylmethoxy-11,14,16,19-tetraoxa-2-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8-trien-3-one.

Molecular Properties

Compound Name(1R,10R,12S,13S,18R,20R)-10-methyl-15-phenyl-20-phenylmethoxy-11,14,16,19-tetraoxa-2-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8-trien-3-one
PubChem CID102572427
Molecular FormulaC29H27NO6
Molecular Weight485.54 g/mol
Exact Mass485.18
IUPAC Name(1R,10R,12S,13S,18R,20R)-10-methyl-15-phenyl-20-phenylmethoxy-11,14,16,19-tetraoxa-2-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8-trien-3-one
SMILESC[C@]12O[C@@H]3[C@@H]4OC(c5ccccc5)OC[C@H]4O[C@@H](OCc4ccccc4)[C@@H]3N1C(=O)c1ccccc12
InChIInChI=1S/C29H27NO6/c1-29-21-15-9-8-14-20(21)26(31)30(29)23-25(36-29)24-22(17-33-27(35-24)19-12-6-3-7-13-19)34-28(23)32-16-18-10-4-2-5-11-18/h2-15,22-25,27-28H,16-17H2,1H3/t22-,23-,24-,25+,27?,28-,29-/m1/s1
InChIKeyOKNWANQDIZDUKP-PJSHNUATSA-N
XLogP4.14
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,10R,12S,13S,18R,20R)-10-methyl-15-phenyl-20-phenylmethoxy-11,14,16,19-tetraoxa-2-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10R,12S,13S,18R,20R)-10-methyl-15-phenyl-20-phenylmethoxy-11,14,16,19-tetraoxa-2-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8-trien-3-one?
The IUPAC name of (1R,10R,12S,13S,18R,20R)-10-methyl-15-phenyl-20-phenylmethoxy-11,14,16,19-tetraoxa-2-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8-trien-3-one (CID 102572427) is (1R,10R,12S,13S,18R,20R)-10-methyl-15-phenyl-20-phenylmethoxy-11,14,16,19-tetraoxa-2-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8-trien-3-one.
What is the SMILES notation for (1R,10R,12S,13S,18R,20R)-10-methyl-15-phenyl-20-phenylmethoxy-11,14,16,19-tetraoxa-2-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8-trien-3-one?
The canonical SMILES for (1R,10R,12S,13S,18R,20R)-10-methyl-15-phenyl-20-phenylmethoxy-11,14,16,19-tetraoxa-2-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8-trien-3-one is C[C@]12O[C@@H]3[C@@H]4OC(c5ccccc5)OC[C@H]4O[C@@H](OCc4ccccc4)[C@@H]3N1C(=O)c1ccccc12.
What is the InChIKey of (1R,10R,12S,13S,18R,20R)-10-methyl-15-phenyl-20-phenylmethoxy-11,14,16,19-tetraoxa-2-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8-trien-3-one?
The InChIKey is OKNWANQDIZDUKP-PJSHNUATSA-N. The full InChI is InChI=1S/C29H27NO6/c1-29-21-15-9-8-14-20(21)26(31)30(29)23-25(36-29)24-22(17-33-27(35-24)19-12-6-3-7-13-19)34-28(23)32-16-18-10-4-2-5-11-18/h2-15,22-25,27-28H,16-17H2,1H3/t22-,23-,24-,25+,27?,28-,29-/m1/s1.
What are the key properties of (1R,10R,12S,13S,18R,20R)-10-methyl-15-phenyl-20-phenylmethoxy-11,14,16,19-tetraoxa-2-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8-trien-3-one?
(1R,10R,12S,13S,18R,20R)-10-methyl-15-phenyl-20-phenylmethoxy-11,14,16,19-tetraoxa-2-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8-trien-3-one has a molecular weight of 485.54 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,12S,13S,18R,20R)-10-methyl-15-phenyl-20-phenylmethoxy-11,14,16,19-tetraoxa-2-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-4,6,8-trien-3-one is sourced from PubChem (CID 102572427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).