(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

C36H60O8 — CID 162668936

IUPAC(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
SMILESCC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC[C@@]6(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C36H60O8/c1-31(2)13-15-36(19-38)16-14-34(5)21(22(36)17-31)7-8-25-32(3)11-10-26-33(4,24(32)9-12-35(25,34)6)20-43-30(44-26)29(42)28(41)27(40)23(39)18-37/h7,22-30,37-42H,8-20H2,1-6H3/t22-,23+,24+,25+,26-,27+,28-,29+,30+,32-,33-,34+,35+,36+/m0/s1
InChIKeyFOANVWOQVUJRLE-WRLXCKFXSA-N
MW620.87 g/mol
LogP3.94
Rot. Bonds6

About (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

(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 (PubChem CID 162668936) has the molecular formula C36H60O8 and a molecular weight of 620.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162668936
Molecular FormulaC36H60O8
Molecular Weight620.87 g/mol
Exact Mass620.43
IUPAC Name(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
SMILESCC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC[C@@]6(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C36H60O8/c1-31(2)13-15-36(19-38)16-14-34(5)21(22(36)17-31)7-8-25-32(3)11-10-26-33(4,24(32)9-12-35(25,34)6)20-43-30(44-26)29(42)28(41)27(40)23(39)18-37/h7,22-30,37-42H,8-20H2,1-6H3/t22-,23+,24+,25+,26-,27+,28-,29+,30+,32-,33-,34+,35+,36+/m0/s1
InChIKeyFOANVWOQVUJRLE-WRLXCKFXSA-N
XLogP3.94
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.87
LogP ≤ 53.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
[(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
(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
(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
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 10456880
(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
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
(1R,2R,5S,7R,10R,11R,14R,15S,18S,23S)-2,10,14,15,21,21-hexamethyl-7-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid
CID 162658635
(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-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 123681886
(3S,4aR,6aR,6bS,8aR,11R,12aS,14aR,14bR)-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 22294541
[(4aR,6aR,6bS,8aS,12aS,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-yl] decanoate
CID 102145946

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC[C@@]6(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is FOANVWOQVUJRLE-WRLXCKFXSA-N. The full InChI is InChI=1S/C36H60O8/c1-31(2)13-15-36(19-38)16-14-34(5)21(22(36)17-31)7-8-25-32(3)11-10-26-33(4,24(32)9-12-35(25,34)6)20-43-30(44-26)29(42)28(41)27(40)23(39)18-37/h7,22-30,37-42H,8-20H2,1-6H3/t22-,23+,24+,25+,26-,27+,28-,29+,30+,32-,33-,34+,35+,36+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 620.87 g/mol, XLogP of 3.94, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162668936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).