(1R,2R,4S,7R,8S,11S,12R,14S,17R,18S)-1-hydroxy-2,7,11-trimethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecane-14-carboxylic acid

C25H40O4 — CID 122209989

IUPAC(1R,2R,4S,7R,8S,11S,12R,14S,17R,18S)-1-hydroxy-2,7,11-trimethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecane-14-carboxylic acid
SMILESCC(C)[C@H]1CC[C@]2(C(=O)O)C[C@@H]3[C@@H](C)CC[C@H]4[C@H](C)CC[C@]45O[C@]5(C)[C@@]3(O)C[C@@H]12
InChIInChI=1S/C25H40O4/c1-14(2)17-9-10-23(21(26)27)12-19-15(3)6-7-18-16(4)8-11-25(18)22(5,29-25)24(19,28)13-20(17)23/h14-20,28H,6-13H2,1-5H3,(H,26,27)/t15-,16+,17+,18-,19+,20-,22+,23-,24+,25-/m0/s1
InChIKeyAKGZCCRRRWUAPF-QMALSYSZSA-N
MW404.59 g/mol
LogP4.88
Rot. Bonds2

About (1R,2R,4S,7R,8S,11S,12R,14S,17R,18S)-1-hydroxy-2,7,11-trimethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecane-14-carboxylic acid

(1R,2R,4S,7R,8S,11S,12R,14S,17R,18S)-1-hydroxy-2,7,11-trimethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecane-14-carboxylic acid (PubChem CID 122209989) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (1R,2R,4S,7R,8S,11S,12R,14S,17R,18S)-1-hydroxy-2,7,11-trimethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecane-14-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S,7R,8S,11S,12R,14S,17R,18S)-1-hydroxy-2,7,11-trimethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecane-14-carboxylic acid
PubChem CID122209989
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(1R,2R,4S,7R,8S,11S,12R,14S,17R,18S)-1-hydroxy-2,7,11-trimethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecane-14-carboxylic acid
SMILESCC(C)[C@H]1CC[C@]2(C(=O)O)C[C@@H]3[C@@H](C)CC[C@H]4[C@H](C)CC[C@]45O[C@]5(C)[C@@]3(O)C[C@@H]12
InChIInChI=1S/C25H40O4/c1-14(2)17-9-10-23(21(26)27)12-19-15(3)6-7-18-16(4)8-11-25(18)22(5,29-25)24(19,28)13-20(17)23/h14-20,28H,6-13H2,1-5H3,(H,26,27)/t15-,16+,17+,18-,19+,20-,22+,23-,24+,25-/m0/s1
InChIKeyAKGZCCRRRWUAPF-QMALSYSZSA-N
XLogP4.88
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,4S,7R,8S,11S,12R,14S,17R,18S)-1-hydroxy-2,7,11-trimethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecane-14-carboxylic acid with MolForge

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Related Compounds

1-hydroxy-2,7,11,14-tetramethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecan-16-one
CID 53463029
(1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol
CID 21140311
(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde
CID 163049287
1-[(3aR,4R,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
CID 154790342
(1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol;(1S,5S,8R,9R)-8-hydroxy-4-propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;methane
CID 159756103
1-chloro-1,3-dimethyl-4-propan-2-ylcyclohexane
CID 140846235
2-(1-methyl-8-propan-2-yl-3-tricyclo[4.4.0.02,7]decanyl)propanoic acid
CID 129018732
1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid
CID 174561950
2-(2-methyl-5-propan-2-ylcyclopentyl)acetic acid
CID 121221263
4-propyl-1-(2,2,5,5-tetramethyloxolan-3-yl)cyclohexane-1-carboxylic acid
CID 114624336
(1R,2R,5S,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,5]dodecan-2-ol
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(1R,3aR,4S,5R)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
CID 91747130

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,7R,8S,11S,12R,14S,17R,18S)-1-hydroxy-2,7,11-trimethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecane-14-carboxylic acid?
The IUPAC name of (1R,2R,4S,7R,8S,11S,12R,14S,17R,18S)-1-hydroxy-2,7,11-trimethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecane-14-carboxylic acid (CID 122209989) is (1R,2R,4S,7R,8S,11S,12R,14S,17R,18S)-1-hydroxy-2,7,11-trimethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecane-14-carboxylic acid.
What is the SMILES notation for (1R,2R,4S,7R,8S,11S,12R,14S,17R,18S)-1-hydroxy-2,7,11-trimethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecane-14-carboxylic acid?
The canonical SMILES for (1R,2R,4S,7R,8S,11S,12R,14S,17R,18S)-1-hydroxy-2,7,11-trimethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecane-14-carboxylic acid is CC(C)[C@H]1CC[C@]2(C(=O)O)C[C@@H]3[C@@H](C)CC[C@H]4[C@H](C)CC[C@]45O[C@]5(C)[C@@]3(O)C[C@@H]12.
What is the InChIKey of (1R,2R,4S,7R,8S,11S,12R,14S,17R,18S)-1-hydroxy-2,7,11-trimethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecane-14-carboxylic acid?
The InChIKey is AKGZCCRRRWUAPF-QMALSYSZSA-N. The full InChI is InChI=1S/C25H40O4/c1-14(2)17-9-10-23(21(26)27)12-19-15(3)6-7-18-16(4)8-11-25(18)22(5,29-25)24(19,28)13-20(17)23/h14-20,28H,6-13H2,1-5H3,(H,26,27)/t15-,16+,17+,18-,19+,20-,22+,23-,24+,25-/m0/s1.
What are the key properties of (1R,2R,4S,7R,8S,11S,12R,14S,17R,18S)-1-hydroxy-2,7,11-trimethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecane-14-carboxylic acid?
(1R,2R,4S,7R,8S,11S,12R,14S,17R,18S)-1-hydroxy-2,7,11-trimethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecane-14-carboxylic acid has a molecular weight of 404.59 g/mol, XLogP of 4.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,7R,8S,11S,12R,14S,17R,18S)-1-hydroxy-2,7,11-trimethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecane-14-carboxylic acid is sourced from PubChem (CID 122209989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).