(1S,2R,5R,7S,10R,11S,15R,20S,22S)-7-hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid

C30H46O3 — CID 162850745

IUPAC(1S,2R,5R,7S,10R,11S,15R,20S,22S)-7-hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)C[C@@H]3C[C@]34C(=CC[C@H]3[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@H]2C1
InChIInChI=1S/C30H46O3/c1-25(2)13-14-29(24(32)33)15-18-16-30(18)19(20(29)17-25)7-8-22-27(5)11-10-23(31)26(3,4)21(27)9-12-28(22,30)6/h7,18,20-23,31H,8-17H2,1-6H3,(H,32,33)/t18-,20-,21+,22+,23+,27+,28-,29+,30-/m1/s1
InChIKeyLMKPLAZXARISEF-ISEPHOOYSA-N
MW454.70 g/mol
LogP6.84
Rot. Bonds1

About (1S,2R,5R,7S,10R,11S,15R,20S,22S)-7-hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid

(1S,2R,5R,7S,10R,11S,15R,20S,22S)-7-hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid (PubChem CID 162850745) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (1S,2R,5R,7S,10R,11S,15R,20S,22S)-7-hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5R,7S,10R,11S,15R,20S,22S)-7-hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid
PubChem CID162850745
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name(1S,2R,5R,7S,10R,11S,15R,20S,22S)-7-hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)C[C@@H]3C[C@]34C(=CC[C@H]3[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@H]2C1
InChIInChI=1S/C30H46O3/c1-25(2)13-14-29(24(32)33)15-18-16-30(18)19(20(29)17-25)7-8-22-27(5)11-10-23(31)26(3,4)21(27)9-12-28(22,30)6/h7,18,20-23,31H,8-17H2,1-6H3,(H,32,33)/t18-,20-,21+,22+,23+,27+,28-,29+,30-/m1/s1
InChIKeyLMKPLAZXARISEF-ISEPHOOYSA-N
XLogP6.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,7S,10R,11S,15R,20S,22S)-7-hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid with MolForge

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Related Compounds

(4aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid
CID 5315884
(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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;(4aS,6aS,6bR,9R,10S,12aR)-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 159422450
(4aS,6aR,6aR,6bR,10S,12aR)-6a-(acetyloxymethyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 10649497
2,10-dihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 73173572
(2R,4aR,6aR,6aS,6bR,10S,12aR,14bR)-2,10-dihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 91411682
5,10-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 3939968
(4aR,6aR,6bR,10S,12aR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid
CID 44625235
(4aR,6aS,6bR,12aR)-5,10-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 146159051
(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
(4aR,5S,6aR,6aS,6bR,10S,12aR,14bR)-5,10-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 6453034
(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
methyl (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71078945

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7S,10R,11S,15R,20S,22S)-7-hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid?
The IUPAC name of (1S,2R,5R,7S,10R,11S,15R,20S,22S)-7-hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid (CID 162850745) is (1S,2R,5R,7S,10R,11S,15R,20S,22S)-7-hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid.
What is the SMILES notation for (1S,2R,5R,7S,10R,11S,15R,20S,22S)-7-hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid?
The canonical SMILES for (1S,2R,5R,7S,10R,11S,15R,20S,22S)-7-hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)C[C@@H]3C[C@]34C(=CC[C@H]3[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@H]2C1.
What is the InChIKey of (1S,2R,5R,7S,10R,11S,15R,20S,22S)-7-hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid?
The InChIKey is LMKPLAZXARISEF-ISEPHOOYSA-N. The full InChI is InChI=1S/C30H46O3/c1-25(2)13-14-29(24(32)33)15-18-16-30(18)19(20(29)17-25)7-8-22-27(5)11-10-23(31)26(3,4)21(27)9-12-28(22,30)6/h7,18,20-23,31H,8-17H2,1-6H3,(H,32,33)/t18-,20-,21+,22+,23+,27+,28-,29+,30-/m1/s1.
What are the key properties of (1S,2R,5R,7S,10R,11S,15R,20S,22S)-7-hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid?
(1S,2R,5R,7S,10R,11S,15R,20S,22S)-7-hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid has a molecular weight of 454.70 g/mol, XLogP of 6.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7S,10R,11S,15R,20S,22S)-7-hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid is sourced from PubChem (CID 162850745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).