[(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate

C31H39NO6 — CID 126732963

IUPAC[(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate
SMILESCC1(C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@@H]6[C@](C)(Cc7cnoc7[C@@]6(C)OC=O)C5=CC(=O)[C@]4(OC2=O)[C@@H]3C1
InChIInChI=1S/C31H39NO6/c1-25(2)9-11-30-12-10-28(5)27(4)8-7-19-26(3,14-18-16-32-38-23(18)29(19,6)36-17-33)20(27)13-22(34)31(28,21(30)15-25)37-24(30)35/h13,16-17,19,21H,7-12,14-15H2,1-6H3/t19-,21-,26+,27-,28+,29+,30+,31-/m1/s1
InChIKeyARLIDYAELJLORX-FBDMJUOYSA-N
MW521.65 g/mol
LogP5.46
Rot. Bonds2

About [(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate

[(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate (PubChem CID 126732963) has the molecular formula C31H39NO6 and a molecular weight of 521.65 g/mol. Its IUPAC name is [(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate.

Molecular Properties

Compound Name[(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate
PubChem CID126732963
Molecular FormulaC31H39NO6
Molecular Weight521.65 g/mol
Exact Mass521.28
IUPAC Name[(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate
SMILESCC1(C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@@H]6[C@](C)(Cc7cnoc7[C@@]6(C)OC=O)C5=CC(=O)[C@]4(OC2=O)[C@@H]3C1
InChIInChI=1S/C31H39NO6/c1-25(2)9-11-30-12-10-28(5)27(4)8-7-19-26(3,14-18-16-32-38-23(18)29(19,6)36-17-33)20(27)13-22(34)31(28,21(30)15-25)37-24(30)35/h13,16-17,19,21H,7-12,14-15H2,1-6H3/t19-,21-,26+,27-,28+,29+,30+,31-/m1/s1
InChIKeyARLIDYAELJLORX-FBDMJUOYSA-N
XLogP5.46
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate with MolForge

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Related Compounds

(1S,5S,13R,16R,17S,20S,27R)-27-butyl-5,12,12,16,17,23,23-heptamethyl-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-2-one
CID 144586900
methyl (1S,2R,6R,10R,11R,15S,22S)-22-formyloxy-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-6-carboxylate
CID 170137038
methyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-6-carboxylate
CID 170137069
(1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione
CID 123665879
(1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide
CID 150629214
CID 156798207
CID 156798207
(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
CID 155791565
(1S,2R,5R,15S,23R)-5-(2-hydroxyethyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
CID 126683474
(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
CID 90085290
methyl (1S,2R,5S,15S,22S,23R)-22-ethyl-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate
CID 158271902
(1S,2R,5S,10S,11R,15S,22R)-22-(acetyloxymethyl)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
CID 126733253
(4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbaldehyde
CID 58802169

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate?
The IUPAC name of [(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate (CID 126732963) is [(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate.
What is the SMILES notation for [(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate?
The canonical SMILES for [(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate is CC1(C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@@H]6[C@](C)(Cc7cnoc7[C@@]6(C)OC=O)C5=CC(=O)[C@]4(OC2=O)[C@@H]3C1.
What is the InChIKey of [(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate?
The InChIKey is ARLIDYAELJLORX-FBDMJUOYSA-N. The full InChI is InChI=1S/C31H39NO6/c1-25(2)9-11-30-12-10-28(5)27(4)8-7-19-26(3,14-18-16-32-38-23(18)29(19,6)36-17-33)20(27)13-22(34)31(28,21(30)15-25)37-24(30)35/h13,16-17,19,21H,7-12,14-15H2,1-6H3/t19-,21-,26+,27-,28+,29+,30+,31-/m1/s1.
What are the key properties of [(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate?
[(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate has a molecular weight of 521.65 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate is sourced from PubChem (CID 126732963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).