(2R,4R,5R,10S,14R,15S,18S,21R,22S)-4-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid

C33H52O5 — CID 159289213

IUPAC(2R,4R,5R,10S,14R,15S,18S,21R,22S)-4-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid
SMILESC[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@@H]6OC(C)(C)OC[C@]6(C)C5CC[C@]43C)C2[C@H]1C
InChIInChI=1S/C33H52O5/c1-19-11-14-33(27(35)36)16-15-31(7)21(25(33)20(19)2)9-10-24-29(5)17-22(34)26-30(6,18-37-28(3,4)38-26)23(29)12-13-32(24,31)8/h9,19-20,22-26,34H,10-18H2,1-8H3,(H,35,36)/t19-,20+,22-,23?,24?,25?,26+,29+,30-,31-,32-,33+/m1/s1
InChIKeyJKCISELWSCCJOL-OBUVPRSDSA-N
MW528.77 g/mol
LogP6.83
Rot. Bonds1

About (2R,4R,5R,10S,14R,15S,18S,21R,22S)-4-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid

(2R,4R,5R,10S,14R,15S,18S,21R,22S)-4-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid (PubChem CID 159289213) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is (2R,4R,5R,10S,14R,15S,18S,21R,22S)-4-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R,10S,14R,15S,18S,21R,22S)-4-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid
PubChem CID159289213
Molecular FormulaC33H52O5
Molecular Weight528.77 g/mol
Exact Mass528.38
IUPAC Name(2R,4R,5R,10S,14R,15S,18S,21R,22S)-4-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid
SMILESC[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@@H]6OC(C)(C)OC[C@]6(C)C5CC[C@]43C)C2[C@H]1C
InChIInChI=1S/C33H52O5/c1-19-11-14-33(27(35)36)16-15-31(7)21(25(33)20(19)2)9-10-24-29(5)17-22(34)26-30(6,18-37-28(3,4)38-26)23(29)12-13-32(24,31)8/h9,19-20,22-26,34H,10-18H2,1-8H3,(H,35,36)/t19-,20+,22-,23?,24?,25?,26+,29+,30-,31-,32-,33+/m1/s1
InChIKeyJKCISELWSCCJOL-OBUVPRSDSA-N
XLogP6.83
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4R,5R,10S,14R,15S,18S,21R,22S)-4-hydroxy-2,7,7,10,14,15,21,22-octamethyl-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,2R,4aS,6aS,6aS,6bR,8aS,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 95224682
(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 97041978
(1S,2S,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 102286727
(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 24721200
(1S,2R,4aS,6aS,6bR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 5316084
(1S,2R,4aR,6aR,6aR,6bS,8aS,10R,11R,12aR,14bR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 125032747
(4aS,6aS,6bR,9S,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 146157192
(1R,2R,4aR,6aS,6aR,6bS,8aS,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 163077775
(4aS,6aS,6bR,9R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 146156305
(1S,2R,4aS,6aS,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 94612338
(1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 52982847
methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate
CID 59928370

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,10S,14R,15S,18S,21R,22S)-4-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid?
The IUPAC name of (2R,4R,5R,10S,14R,15S,18S,21R,22S)-4-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid (CID 159289213) is (2R,4R,5R,10S,14R,15S,18S,21R,22S)-4-hydroxy-2,7,7,10,14,15,21,22-octamethyl-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 (2R,4R,5R,10S,14R,15S,18S,21R,22S)-4-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid?
The canonical SMILES for (2R,4R,5R,10S,14R,15S,18S,21R,22S)-4-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid is C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@@H]6OC(C)(C)OC[C@]6(C)C5CC[C@]43C)C2[C@H]1C.
What is the InChIKey of (2R,4R,5R,10S,14R,15S,18S,21R,22S)-4-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid?
The InChIKey is JKCISELWSCCJOL-OBUVPRSDSA-N. The full InChI is InChI=1S/C33H52O5/c1-19-11-14-33(27(35)36)16-15-31(7)21(25(33)20(19)2)9-10-24-29(5)17-22(34)26-30(6,18-37-28(3,4)38-26)23(29)12-13-32(24,31)8/h9,19-20,22-26,34H,10-18H2,1-8H3,(H,35,36)/t19-,20+,22-,23?,24?,25?,26+,29+,30-,31-,32-,33+/m1/s1.
What are the key properties of (2R,4R,5R,10S,14R,15S,18S,21R,22S)-4-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid?
(2R,4R,5R,10S,14R,15S,18S,21R,22S)-4-hydroxy-2,7,7,10,14,15,21,22-octamethyl-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 528.77 g/mol, XLogP of 6.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,10S,14R,15S,18S,21R,22S)-4-hydroxy-2,7,7,10,14,15,21,22-octamethyl-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 159289213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).