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

C33H47NO5 — CID 169018125

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1CC(C)(C)C[C@@H]2C1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@]3(C)Cc4cnoc4[C@@](C)(CCO)[C@@H]3CC[C@]21C
InChIInChI=1S/C33H47NO5/c1-29(2)16-21-20(22(17-29)28(37)38-7)8-10-33(6)26(21)23(36)14-25-31(4)15-19-18-34-39-27(19)30(3,12-13-35)24(31)9-11-32(25,33)5/h14,18,20-22,24,26,35H,8-13,15-17H2,1-7H3/t20?,21-,22-,24+,26+,30+,31+,32-,33-/m1/s1
InChIKeyKMFPKGJOFUBJEM-PTRJHFQCSA-N
MW537.74 g/mol
LogP6.06
Rot. Bonds3

About 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

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 (PubChem CID 169018125) has the molecular formula C33H47NO5 and a molecular weight of 537.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID169018125
Molecular FormulaC33H47NO5
Molecular Weight537.74 g/mol
Exact Mass537.35
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1CC(C)(C)C[C@@H]2C1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@]3(C)Cc4cnoc4[C@@](C)(CCO)[C@@H]3CC[C@]21C
InChIInChI=1S/C33H47NO5/c1-29(2)16-21-20(22(17-29)28(37)38-7)8-10-33(6)26(21)23(36)14-25-31(4)15-19-18-34-39-27(19)30(3,12-13-35)24(31)9-11-32(25,33)5/h14,18,20-22,24,26,35H,8-13,15-17H2,1-7H3/t20?,21-,22-,24+,26+,30+,31+,32-,33-/m1/s1
InChIKeyKMFPKGJOFUBJEM-PTRJHFQCSA-N
XLogP6.06
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.74
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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,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,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
methyl (4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9,10-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,4a,5,6,7,8,8a,12,14a,14b-dodecahydropicene-4-carboxylate
CID 169018130
(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
(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 (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate
CID 170137068
(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
[[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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1CC(C)(C)C[C@@H]2C1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@]3(C)Cc4cnoc4[C@@](C)(CCO)[C@@H]3CC[C@]21C.
What is the InChIKey of 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?
The InChIKey is KMFPKGJOFUBJEM-PTRJHFQCSA-N. The full InChI is InChI=1S/C33H47NO5/c1-29(2)16-21-20(22(17-29)28(37)38-7)8-10-33(6)26(21)23(36)14-25-31(4)15-19-18-34-39-27(19)30(3,12-13-35)24(31)9-11-32(25,33)5/h14,18,20-22,24,26,35H,8-13,15-17H2,1-7H3/t20?,21-,22-,24+,26+,30+,31+,32-,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 537.74 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169018125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).