(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

C32H47NO3 — CID 126683474

IUPAC(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
SMILESCC1(C)CC[C@]2(CCO)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)C2C1
InChIInChI=1S/C32H47NO3/c1-27(2)10-12-32(14-15-34)13-11-31(7)25(21(32)18-27)22(35)16-24-29(5)17-20-19-33-36-26(20)28(3,4)23(29)8-9-30(24,31)6/h16,19,21,23,25,34H,8-15,17-18H2,1-7H3/t21?,23-,25?,29-,30+,31+,32+/m0/s1
InChIKeyQDKUJYQYLPKNMP-PLQXAKMTSA-N
MW493.73 g/mol
LogP7.05
Rot. Bonds2

About (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

(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 (PubChem CID 126683474) has the molecular formula C32H47NO3 and a molecular weight of 493.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126683474
Molecular FormulaC32H47NO3
Molecular Weight493.73 g/mol
Exact Mass493.36
IUPAC Name(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
SMILESCC1(C)CC[C@]2(CCO)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)C2C1
InChIInChI=1S/C32H47NO3/c1-27(2)10-12-32(14-15-34)13-11-31(7)25(21(32)18-27)22(35)16-24-29(5)17-20-19-33-36-26(20)28(3,4)23(29)8-9-30(24,31)6/h16,19,21,23,25,34H,8-15,17-18H2,1-7H3/t21?,23-,25?,29-,30+,31+,32+/m0/s1
InChIKeyQDKUJYQYLPKNMP-PLQXAKMTSA-N
XLogP7.05
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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,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,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,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde
CID 123530548
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
[[amino-[(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-trien-5-yl]methylidene]amino] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158500055
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
CID 156798207
CID 156798207
(1S,2R,5S,8R,9S,10S,11R,15S,23R)-5-hydrazinyl-1,2,8,9,15,22,22-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 171454364
(1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
CID 171454328
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC[C@]2(CCO)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)C2C1.
What is the InChIKey of (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?
The InChIKey is QDKUJYQYLPKNMP-PLQXAKMTSA-N. The full InChI is InChI=1S/C32H47NO3/c1-27(2)10-12-32(14-15-34)13-11-31(7)25(21(32)18-27)22(35)16-24-29(5)17-20-19-33-36-26(20)28(3,4)23(29)8-9-30(24,31)6/h16,19,21,23,25,34H,8-15,17-18H2,1-7H3/t21?,23-,25?,29-,30+,31+,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.73 g/mol, XLogP of 7.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126683474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).