(2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid

C25H40O5 — CID 169491975

IUPAC(2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid
SMILESC/C1=C/C[C@@H]2[C@H]([C@H](C)C(=O)O)CC[C@@]2(C)C[C@@H](O)[C@@](C)(O)C/C=C2\[C@H]1CC[C@@]2(C)O
InChIInChI=1S/C25H40O5/c1-15-6-7-19-18(16(2)22(27)28)8-11-23(19,3)14-21(26)25(5,30)13-10-20-17(15)9-12-24(20,4)29/h6,10,16-19,21,26,29-30H,7-9,11-14H2,1-5H3,(H,27,28)/b15-6-,20-10+/t16-,17-,18-,19+,21+,23-,24+,25-/m0/s1
InChIKeyBKGYJGMVRKCUQI-GNISQIFWSA-N
MW420.59 g/mol
LogP4.07
Rot. Bonds2

About (2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid

(2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid (PubChem CID 169491975) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is (2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid
PubChem CID169491975
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name(2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid
SMILESC/C1=C/C[C@@H]2[C@H]([C@H](C)C(=O)O)CC[C@@]2(C)C[C@@H](O)[C@@](C)(O)C/C=C2\[C@H]1CC[C@@]2(C)O
InChIInChI=1S/C25H40O5/c1-15-6-7-19-18(16(2)22(27)28)8-11-23(19,3)14-21(26)25(5,30)13-10-20-17(15)9-12-24(20,4)29/h6,10,16-19,21,26,29-30H,7-9,11-14H2,1-5H3,(H,27,28)/b15-6-,20-10+/t16-,17-,18-,19+,21+,23-,24+,25-/m0/s1
InChIKeyBKGYJGMVRKCUQI-GNISQIFWSA-N
XLogP4.07
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid with MolForge

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Related Compounds

2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid
CID 162814831
(1S,2E,5S,6S,9R,11E)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,15-triene
CID 162422405
(1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol
CID 162978701
(Z,6S)-6-[(1R,3R,6S,7S,9Z,11S,14R)-14-hydroxy-3,10,14-trimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradec-9-enyl]-2-methylhept-2-enal
CID 162864729
15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
CID 162815747
(1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol
CID 101145214
(1S,4S,4aR,7R,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,7-diol
CID 44566715
(2R,6R,8R)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
CID 163187113
(1R,6S,7S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
CID 25245021
13,15-dihydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
CID 162969597
(1R,3S,7S,8R,11S,12R)-12-[(4S)-4-hydroxy-6-methylhept-1-en-2-yl]-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol
CID 163098599
(1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 149356934

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid?
The IUPAC name of (2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid (CID 169491975) is (2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid?
The canonical SMILES for (2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid is C/C1=C/C[C@@H]2[C@H]([C@H](C)C(=O)O)CC[C@@]2(C)C[C@@H](O)[C@@](C)(O)C/C=C2\[C@H]1CC[C@@]2(C)O.
What is the InChIKey of (2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid?
The InChIKey is BKGYJGMVRKCUQI-GNISQIFWSA-N. The full InChI is InChI=1S/C25H40O5/c1-15-6-7-19-18(16(2)22(27)28)8-11-23(19,3)14-21(26)25(5,30)13-10-20-17(15)9-12-24(20,4)29/h6,10,16-19,21,26,29-30H,7-9,11-14H2,1-5H3,(H,27,28)/b15-6-,20-10+/t16-,17-,18-,19+,21+,23-,24+,25-/m0/s1.
What are the key properties of (2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid?
(2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid has a molecular weight of 420.59 g/mol, XLogP of 4.07, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid is sourced from PubChem (CID 169491975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).