1-methyl-3-[(1R,2R,5S,10R,11R,14R,15S,18S,23S)-2,7,7,10,14,15,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-18-yl]-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea

C40H68N2O8 — CID 162653804

IUPAC1-methyl-3-[(1R,2R,5S,10R,11R,14R,15S,18S,23S)-2,7,7,10,14,15,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-18-yl]-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@@H]5OC(C)(C)OC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C40H68N2O8/c1-34(2)16-18-40(41-33(48)42(9)21-26(44)31(46)32(47)27(45)22-43)19-17-38(7)24(25(40)20-34)10-11-29-36(5)14-13-30-37(6,23-49-35(3,4)50-30)28(36)12-15-39(29,38)8/h10,25-32,43-47H,11-23H2,1-9H3,(H,41,48)/t25-,26-,27+,28+,29+,30-,31+,32+,36-,37-,38+,39+,40-/m0/s1
InChIKeyGALMCEBLOGEKLJ-XDYMRLMGSA-N
MW704.99 g/mol
LogP4.75
Rot. Bonds7

About 1-methyl-3-[(1R,2R,5S,10R,11R,14R,15S,18S,23S)-2,7,7,10,14,15,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-18-yl]-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea

1-methyl-3-[(1R,2R,5S,10R,11R,14R,15S,18S,23S)-2,7,7,10,14,15,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-18-yl]-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (PubChem CID 162653804) has the molecular formula C40H68N2O8 and a molecular weight of 704.99 g/mol. Its IUPAC name is 1-methyl-3-[(1R,2R,5S,10R,11R,14R,15S,18S,23S)-2,7,7,10,14,15,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-18-yl]-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(1R,2R,5S,10R,11R,14R,15S,18S,23S)-2,7,7,10,14,15,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-18-yl]-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
PubChem CID162653804
Molecular FormulaC40H68N2O8
Molecular Weight704.99 g/mol
Exact Mass704.50
IUPAC Name1-methyl-3-[(1R,2R,5S,10R,11R,14R,15S,18S,23S)-2,7,7,10,14,15,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-18-yl]-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@@H]5OC(C)(C)OC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C40H68N2O8/c1-34(2)16-18-40(41-33(48)42(9)21-26(44)31(46)32(47)27(45)22-43)19-17-38(7)24(25(40)20-34)10-11-29-36(5)14-13-30-37(6,23-49-35(3,4)50-30)28(36)12-15-39(29,38)8/h10,25-32,43-47H,11-23H2,1-9H3,(H,41,48)/t25-,26-,27+,28+,29+,30-,31+,32+,36-,37-,38+,39+,40-/m0/s1
InChIKeyGALMCEBLOGEKLJ-XDYMRLMGSA-N
XLogP4.75
TPSA151.95 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.99
LogP ≤ 54.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-methyl-3-[(1R,2R,5S,10R,11R,14R,15S,18S,23S)-2,7,7,10,14,15,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-18-yl]-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea with MolForge

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Related Compounds

(1R,2S,3R,4R)-1-[(1R,2R,5S,7R,10R,11R,14R,15S,18S,23S)-18-(hydroxymethyl)-2,10,14,15,21,21-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-7-yl]pentane-1,2,3,4,5-pentol
CID 162668936
(1R,2R,5S,7R,10R,11R,14R,15S,18S,23S)-2,10,14,15,21,21-hexamethyl-7-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid
CID 15225942
(1R,2R,10R,14R,15S,18S,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-19,24-diene
CID 21136284
(2R,10R,14R,15S,18R)-2,7,7,10,14,18,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-15-carboxylic acid
CID 46937348
(1S,2S,5S,10S,14R,15R,18R,21R,22R)-1,2,8,8,15,21-hexamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid
CID 162987188
2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene
CID 70800724
methyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate
CID 70800744
4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine
CID 70800745
(3S,6aR,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5317209
(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 126683483
[(4aS,6aR,6bR,10S,12aS,14bS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methanol
CID 158465853
(6aR,6bS,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 146159149

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1R,2R,5S,10R,11R,14R,15S,18S,23S)-2,7,7,10,14,15,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-18-yl]-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The IUPAC name of 1-methyl-3-[(1R,2R,5S,10R,11R,14R,15S,18S,23S)-2,7,7,10,14,15,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-18-yl]-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (CID 162653804) is 1-methyl-3-[(1R,2R,5S,10R,11R,14R,15S,18S,23S)-2,7,7,10,14,15,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-18-yl]-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.
What is the SMILES notation for 1-methyl-3-[(1R,2R,5S,10R,11R,14R,15S,18S,23S)-2,7,7,10,14,15,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-18-yl]-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The canonical SMILES for 1-methyl-3-[(1R,2R,5S,10R,11R,14R,15S,18S,23S)-2,7,7,10,14,15,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-18-yl]-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@@H]5OC(C)(C)OC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of 1-methyl-3-[(1R,2R,5S,10R,11R,14R,15S,18S,23S)-2,7,7,10,14,15,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-18-yl]-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The InChIKey is GALMCEBLOGEKLJ-XDYMRLMGSA-N. The full InChI is InChI=1S/C40H68N2O8/c1-34(2)16-18-40(41-33(48)42(9)21-26(44)31(46)32(47)27(45)22-43)19-17-38(7)24(25(40)20-34)10-11-29-36(5)14-13-30-37(6,23-49-35(3,4)50-30)28(36)12-15-39(29,38)8/h10,25-32,43-47H,11-23H2,1-9H3,(H,41,48)/t25-,26-,27+,28+,29+,30-,31+,32+,36-,37-,38+,39+,40-/m0/s1.
What are the key properties of 1-methyl-3-[(1R,2R,5S,10R,11R,14R,15S,18S,23S)-2,7,7,10,14,15,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-18-yl]-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
1-methyl-3-[(1R,2R,5S,10R,11R,14R,15S,18S,23S)-2,7,7,10,14,15,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-18-yl]-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea has a molecular weight of 704.99 g/mol, XLogP of 4.75, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1R,2R,5S,10R,11R,14R,15S,18S,23S)-2,7,7,10,14,15,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-18-yl]-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is sourced from PubChem (CID 162653804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).