(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

C38H60O8 — CID 162658635

IUPAC(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
SMILESC[C@@H]1O[C@@H](C[C@@H]2OC[C@@]3(C)[C@@H]4CC[C@]5(C)[C@H](CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]65C)[C@@]4(C)CC[C@@H]3O2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H60O8/c1-21-29(39)31(41)30(40)24(45-21)18-28-44-20-35(5)25-10-13-37(7)26(34(25,4)12-11-27(35)46-28)9-8-22-23-19-33(2,3)14-16-38(23,32(42)43)17-15-36(22,37)6/h8,21,23-31,39-41H,9-20H2,1-7H3,(H,42,43)/t21-,23-,24-,25+,26+,27-,28+,29-,30-,31+,34-,35-,36+,37+,38-/m0/s1
InChIKeyKDCLQAMQYJVKRM-NDDFHXBCSA-N
MW644.89 g/mol
LogP5.85
Rot. Bonds3

About (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

(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 (PubChem CID 162658635) has the molecular formula C38H60O8 and a molecular weight of 644.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162658635
Molecular FormulaC38H60O8
Molecular Weight644.89 g/mol
Exact Mass644.43
IUPAC Name(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
SMILESC[C@@H]1O[C@@H](C[C@@H]2OC[C@@]3(C)[C@@H]4CC[C@]5(C)[C@H](CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]65C)[C@@]4(C)CC[C@@H]3O2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H60O8/c1-21-29(39)31(41)30(40)24(45-21)18-28-44-20-35(5)25-10-13-37(7)26(34(25,4)12-11-27(35)46-28)9-8-22-23-19-33(2,3)14-16-38(23,32(42)43)17-15-36(22,37)6/h8,21,23-31,39-41H,9-20H2,1-7H3,(H,42,43)/t21-,23-,24-,25+,26+,27-,28+,29-,30-,31+,34-,35-,36+,37+,38-/m0/s1
InChIKeyKDCLQAMQYJVKRM-NDDFHXBCSA-N
XLogP5.85
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.89
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(4aS,6aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 142319364
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 90800664
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 102140198
(4aS,6aR,6aR,6bR,8aS,10R,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956511
(4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 98233492
(4aS,6aR,6aS,6bR,8aS,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956516
(4aS,6aR,6bS,10R,11R,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 166045615
(4aR,6aS,6aS,6bR,8aS,10S,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956510
(4aS,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 23844066
2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162846717

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1O[C@@H](C[C@@H]2OC[C@@]3(C)[C@@H]4CC[C@]5(C)[C@H](CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]65C)[C@@]4(C)CC[C@@H]3O2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is KDCLQAMQYJVKRM-NDDFHXBCSA-N. The full InChI is InChI=1S/C38H60O8/c1-21-29(39)31(41)30(40)24(45-21)18-28-44-20-35(5)25-10-13-37(7)26(34(25,4)12-11-27(35)46-28)9-8-22-23-19-33(2,3)14-16-38(23,32(42)43)17-15-36(22,37)6/h8,21,23-31,39-41H,9-20H2,1-7H3,(H,42,43)/t21-,23-,24-,25+,26+,27-,28+,29-,30-,31+,34-,35-,36+,37+,38-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 644.89 g/mol, XLogP of 5.85, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162658635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).