[(2R)-1-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]-2-hydroxypropyl] formate

C40H64N2O8 — CID 58470024

IUPAC[(2R)-1-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]-2-hydroxypropyl] formate
SMILESC[C@@H]1CC(CNC(OC=O)[C@@H](C)O)OC2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C40H64N2O8/c1-23-17-26(19-41-35(24(2)44)48-22-43)49-33-32(23)37(5)13-14-40-21-39(40)12-11-29(36(3,4)27(39)9-10-28(40)38(37,6)34(33)46)50-31-20-42(15-16-47-31)30(45)18-25-7-8-25/h22-29,31-35,41,44,46H,7-21H2,1-6H3/t23-,24-,26?,27+,28?,29+,31+,32+,33?,34+,35?,37-,38-,39-,40+/m1/s1
InChIKeyRWIABEWRFKCLIQ-ZQSCZKLASA-N
MW700.96 g/mol
LogP4.64
Rot. Bonds10

About [(2R)-1-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]-2-hydroxypropyl] formate

[(2R)-1-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]-2-hydroxypropyl] formate (PubChem CID 58470024) has the molecular formula C40H64N2O8 and a molecular weight of 700.96 g/mol. Its IUPAC name is [(2R)-1-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]-2-hydroxypropyl] formate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]-2-hydroxypropyl] formate
PubChem CID58470024
Molecular FormulaC40H64N2O8
Molecular Weight700.96 g/mol
Exact Mass700.47
IUPAC Name[(2R)-1-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]-2-hydroxypropyl] formate
SMILESC[C@@H]1CC(CNC(OC=O)[C@@H](C)O)OC2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C40H64N2O8/c1-23-17-26(19-41-35(24(2)44)48-22-43)49-33-32(23)37(5)13-14-40-21-39(40)12-11-29(36(3,4)27(39)9-10-28(40)38(37,6)34(33)46)50-31-20-42(15-16-47-31)30(45)18-25-7-8-25/h22-29,31-35,41,44,46H,7-21H2,1-6H3/t23-,24-,26?,27+,28?,29+,31+,32+,33?,34+,35?,37-,38-,39-,40+/m1/s1
InChIKeyRWIABEWRFKCLIQ-ZQSCZKLASA-N
XLogP4.64
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.96
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R)-1-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]-2-hydroxypropyl] formate with MolForge

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Related Compounds

2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]acetaldehyde
CID 88894893
2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(hydroxymethyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone
CID 71287455
2-cyclopropyl-1-[(2S)-2-[[(4R,5R,6R,8R,10S,11R,12S,13R,18S,21R)-11-hydroxy-8-(hydroxymethyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone
CID 89435988
2-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid
CID 71287459
[(1S,4R,5R,6R,11R,12S,16R,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl methyl carbonate
CID 123799095
[2,2,2-trifluoro-1-[[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]ethyl] formate
CID 58469429
2-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetonitrile
CID 163889263
N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]ethyl]acetamide
CID 58469495
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl N-methylcarbamate
CID 58469010
N-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2-oxoethyl)acetamide
CID 88894908
2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[[(3,5-difluorophenyl)methylamino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone
CID 123384987
1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-2-methylpropan-1-one
CID 58469047

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]-2-hydroxypropyl] formate?
The IUPAC name of [(2R)-1-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]-2-hydroxypropyl] formate (CID 58470024) is [(2R)-1-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]-2-hydroxypropyl] formate.
What is the SMILES notation for [(2R)-1-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]-2-hydroxypropyl] formate?
The canonical SMILES for [(2R)-1-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]-2-hydroxypropyl] formate is C[C@@H]1CC(CNC(OC=O)[C@@H](C)O)OC2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O.
What is the InChIKey of [(2R)-1-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]-2-hydroxypropyl] formate?
The InChIKey is RWIABEWRFKCLIQ-ZQSCZKLASA-N. The full InChI is InChI=1S/C40H64N2O8/c1-23-17-26(19-41-35(24(2)44)48-22-43)49-33-32(23)37(5)13-14-40-21-39(40)12-11-29(36(3,4)27(39)9-10-28(40)38(37,6)34(33)46)50-31-20-42(15-16-47-31)30(45)18-25-7-8-25/h22-29,31-35,41,44,46H,7-21H2,1-6H3/t23-,24-,26?,27+,28?,29+,31+,32+,33?,34+,35?,37-,38-,39-,40+/m1/s1.
What are the key properties of [(2R)-1-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]-2-hydroxypropyl] formate?
[(2R)-1-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]-2-hydroxypropyl] formate has a molecular weight of 700.96 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methylamino]-2-hydroxypropyl] formate is sourced from PubChem (CID 58470024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).