poricotriol A

C31H50O3 — CID 51042623

IUPAC(2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-2-ol
SMILESCC(C)C(=C)CC[C@@H](CO)[C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCCO)C(=C)C)C)C)O
InChIInChI=1S/C31H50O3/c1-20(2)22(5)10-11-23(19-33)28-27(34)18-31(8)26-13-12-24(21(3)4)29(6,15-9-17-32)25(26)14-16-30(28,31)7/h13-14,20,23-24,27-28,32-34H,3,5,9-12,15-19H2,1-2,4,6-8H3/t23-,24-,27+,28-,29-,30+,31-/m0/s1
InChIKeyHHINYALZKAWAOA-RGBBNCLUSA-N
MW470.70 g/mol
LogP6.60
Rot. Bonds10

About poricotriol A

poricotriol A (PubChem CID 51042623) has the molecular formula C31H50O3 and a molecular weight of 470.70 g/mol. Its IUPAC name is (2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-2-ol.

Molecular Properties

Compound Nameporicotriol A
PubChem CID51042623
Molecular FormulaC31H50O3
Molecular Weight470.70 g/mol
Exact Mass470.38
IUPAC Name(2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-2-ol
SMILESCC(C)C(=C)CC[C@@H](CO)[C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCCO)C(=C)C)C)C)O
InChIInChI=1S/C31H50O3/c1-20(2)22(5)10-11-23(19-33)28-27(34)18-31(8)26-13-12-24(21(3)4)29(6,15-9-17-32)25(26)14-16-30(28,31)7/h13-14,20,23-24,27-28,32-34H,3,5,9-12,15-19H2,1-2,4,6-8H3/t23-,24-,27+,28-,29-,30+,31-/m0/s1
InChIKeyHHINYALZKAWAOA-RGBBNCLUSA-N
XLogP6.60
TPSA60.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity851

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

25-Hydroxyvitamin D3
CID 5283731
20S-Hydroxyvitamin D3
CID 46938678
Previtamin D3
CID 5281058
Dehydroergosterol
CID 6436660
Polycarpol
CID 11697907
(2S,4R)-2-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-methylheptane-2,4-diol
CID 127049261
(2S,4S)-2-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-methylheptane-2,4-diol
CID 127049581
22-Hydroxyvitamin D3
CID 24779649
Testosterone Impurity 78
CID 54348149
Calcifediol (USAN:USP:INN:BAN)
CID 6441383
Dedrogyl
CID 5353325
Tachysterol3
CID 5283713

Frequently Asked Questions

What is the IUPAC name of poricotriol A?
The IUPAC name of poricotriol A (CID 51042623) is (2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-2-ol.
What is the SMILES notation for poricotriol A?
The canonical SMILES for poricotriol A is CC(C)C(=C)CC[C@@H](CO)[C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCCO)C(=C)C)C)C)O.
What is the InChIKey of poricotriol A?
The InChIKey is HHINYALZKAWAOA-RGBBNCLUSA-N. The full InChI is InChI=1S/C31H50O3/c1-20(2)22(5)10-11-23(19-33)28-27(34)18-31(8)26-13-12-24(21(3)4)29(6,15-9-17-32)25(26)14-16-30(28,31)7/h13-14,20,23-24,27-28,32-34H,3,5,9-12,15-19H2,1-2,4,6-8H3/t23-,24-,27+,28-,29-,30+,31-/m0/s1.
What are the key properties of poricotriol A?
poricotriol A has a molecular weight of 470.70 g/mol, XLogP of 6.60, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for poricotriol A is sourced from PubChem (CID 51042623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).