(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

C35H51NO3 — CID 144586900

IUPAC(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
SMILESCCCC[C@H]1O[C@]23C(=O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC[C@]12CCC(C)(C)CC23
InChIInChI=1S/C35H51NO3/c1-9-10-11-27-34-16-14-29(2,3)20-25(34)35(38-27)26(37)18-24-31(6)19-22-21-36-39-28(22)30(4,5)23(31)12-13-32(24,7)33(35,8)15-17-34/h18,21,23,25,27H,9-17,19-20H2,1-8H3/t23-,25?,27+,31-,32+,33-,34-,35+/m0/s1
InChIKeyQIESXOHGMMNIEG-LIKRAHLRSA-N
MW533.80 g/mol
LogP8.38
Rot. Bonds3

About (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

(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 (PubChem CID 144586900) has the molecular formula C35H51NO3 and a molecular weight of 533.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144586900
Molecular FormulaC35H51NO3
Molecular Weight533.80 g/mol
Exact Mass533.39
IUPAC Name(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
SMILESCCCC[C@H]1O[C@]23C(=O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC[C@]12CCC(C)(C)CC23
InChIInChI=1S/C35H51NO3/c1-9-10-11-27-34-16-14-29(2,3)20-25(34)35(38-27)26(37)18-24-31(6)19-22-21-36-39-28(22)30(4,5)23(31)12-13-32(24,7)33(35,8)15-17-34/h18,21,23,25,27H,9-17,19-20H2,1-8H3/t23-,25?,27+,31-,32+,33-,34-,35+/m0/s1
InChIKeyQIESXOHGMMNIEG-LIKRAHLRSA-N
XLogP8.38
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.80
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile
CID 73335697
(1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane
CID 160858215
[(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
(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
(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
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
(4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile
CID 58802222
(1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-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-ol
CID 123286610
(4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one
CID 58802154
(1S,5R,15S)-1,8,8,15,22,22-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 70964046
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@H]1O[C@]23C(=O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC[C@]12CCC(C)(C)CC23.
What is the InChIKey of (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?
The InChIKey is QIESXOHGMMNIEG-LIKRAHLRSA-N. The full InChI is InChI=1S/C35H51NO3/c1-9-10-11-27-34-16-14-29(2,3)20-25(34)35(38-27)26(37)18-24-31(6)19-22-21-36-39-28(22)30(4,5)23(31)12-13-32(24,7)33(35,8)15-17-34/h18,21,23,25,27H,9-17,19-20H2,1-8H3/t23-,25?,27+,31-,32+,33-,34-,35+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 533.80 g/mol, XLogP of 8.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144586900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).