(1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid

C29H44O3 — CID 162954195

IUPAC(1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
SMILESCC1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@@]6(C)CC[C@]5(C(=O)O)[C@H]6C[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C29H44O3/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-22(24)30)8-7-17-18-15-25(3)13-14-29(18,23(31)32)21(25)16-28(17,27)6/h7,18-22,30H,8-16H2,1-6H3,(H,31,32)/t18-,19+,20+,21-,22-,25+,26-,27+,28+,29+/m0/s1
InChIKeyAXDBORJNOUXIBC-NYEBEPNBSA-N
MW440.67 g/mol
LogP6.45
Rot. Bonds1

About (1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid

(1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid (PubChem CID 162954195) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is (1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
PubChem CID162954195
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name(1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
SMILESCC1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@@]6(C)CC[C@]5(C(=O)O)[C@H]6C[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C29H44O3/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-22(24)30)8-7-17-18-15-25(3)13-14-29(18,23(31)32)21(25)16-28(17,27)6/h7,18-22,30H,8-16H2,1-6H3,(H,31,32)/t18-,19+,20+,21-,22-,25+,26-,27+,28+,29+/m0/s1
InChIKeyAXDBORJNOUXIBC-NYEBEPNBSA-N
XLogP6.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid with MolForge

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Related Compounds

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CID 3939968
(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
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(1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
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CID 51714313
(1R,2S,5S,8S,10S,14R,15R,18S,20R)-1,2,8,15,19,19-hexamethyl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
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(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
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CID 73173572
(2S,4aS,6aR,6bR,10S,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid;thionyl dichloride
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(3S,6aR,6bS,8aR,12aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid?
The IUPAC name of (1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid (CID 162954195) is (1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid.
What is the SMILES notation for (1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid?
The canonical SMILES for (1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid is CC1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@@]6(C)CC[C@]5(C(=O)O)[C@H]6C[C@]43C)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid?
The InChIKey is AXDBORJNOUXIBC-NYEBEPNBSA-N. The full InChI is InChI=1S/C29H44O3/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-22(24)30)8-7-17-18-15-25(3)13-14-29(18,23(31)32)21(25)16-28(17,27)6/h7,18-22,30H,8-16H2,1-6H3,(H,31,32)/t18-,19+,20+,21-,22-,25+,26-,27+,28+,29+/m0/s1.
What are the key properties of (1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid?
(1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid has a molecular weight of 440.67 g/mol, XLogP of 6.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid is sourced from PubChem (CID 162954195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).