(1S,2R,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one

C29H41NO2 — CID 70811967

IUPAC(1S,2R,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
SMILESC[C@@H]1c2oncc2C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H41NO2/c1-17-21-9-12-28(5)23(27(21,4)14-19-16-30-32-25(17)19)13-22(31)24-20-15-26(2,3)10-7-18(20)8-11-29(24,28)6/h13,16-18,20-21,24H,7-12,14-15H2,1-6H3/t17-,18-,20?,21-,24?,27-,28+,29+/m0/s1
InChIKeyRZRQZGFBIZUCLA-QAZAJTRCSA-N
MW435.65 g/mol
LogP7.12
Rot. Bonds

About (1S,2R,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one

(1S,2R,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one (PubChem CID 70811967) has the molecular formula C29H41NO2 and a molecular weight of 435.65 g/mol. Its IUPAC name is (1S,2R,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one.

Molecular Properties

Compound Name(1S,2R,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
PubChem CID70811967
Molecular FormulaC29H41NO2
Molecular Weight435.65 g/mol
Exact Mass435.31
IUPAC Name(1S,2R,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
SMILESC[C@@H]1c2oncc2C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H41NO2/c1-17-21-9-12-28(5)23(27(21,4)14-19-16-30-32-25(17)19)13-22(31)24-20-15-26(2,3)10-7-18(20)8-11-29(24,28)6/h13,16-18,20-21,24H,7-12,14-15H2,1-6H3/t17-,18-,20?,21-,24?,27-,28+,29+/m0/s1
InChIKeyRZRQZGFBIZUCLA-QAZAJTRCSA-N
XLogP7.12
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-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

methyl (1S,2R,5S,10S,11R,15S,22S,23S)-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 70808127
2-fluoro-N-[(Z)-C-[(1S,2R,5S,10S,11R,15S,22S,23S)-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-trien-5-yl]-N-hydroxycarbonimidoyl]acetamide
CID 155791501
(4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one
CID 142265705
[(1S,2R,5S,15S,22S,23S)-22-[2-[(1S,2R,5S,12R,15S,22S,23S)-12-hydroxy-5-(hydroxymethyl)-1,2,8,15,22-pentamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-8-yl]ethyl]-1,2,8,8,15-pentamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]methyl acetate
CID 163519271
(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,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,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
methyl (1S,2R,6R,10R,11R,15S,22S,23R)-22-(2-hydroxyethyl)-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 169018125
formaldehyde;1,8,8,15,22-pentamethyl-12-oxo-N-(2,2,2-trifluoroethyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxamide
CID 145281597
(4aR,6aR,6aS,6bR,12aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,6a,7,8,8a,9,10,12,12a-decahydro-4aH-picene-3,13-dione
CID 160618122

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one?
The IUPAC name of (1S,2R,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one (CID 70811967) is (1S,2R,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one.
What is the SMILES notation for (1S,2R,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one?
The canonical SMILES for (1S,2R,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one is C[C@@H]1c2oncc2C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1S,2R,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one?
The InChIKey is RZRQZGFBIZUCLA-QAZAJTRCSA-N. The full InChI is InChI=1S/C29H41NO2/c1-17-21-9-12-28(5)23(27(21,4)14-19-16-30-32-25(17)19)13-22(31)24-20-15-26(2,3)10-7-18(20)8-11-29(24,28)6/h13,16-18,20-21,24H,7-12,14-15H2,1-6H3/t17-,18-,20?,21-,24?,27-,28+,29+/m0/s1.
What are the key properties of (1S,2R,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one?
(1S,2R,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one has a molecular weight of 435.65 g/mol, XLogP of 7.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one is sourced from PubChem (CID 70811967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).