(3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol

C24H28O3 — CID 163431071

IUPAC(3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
SMILESC=CC[C@@]12C[C@H](O)C(O)(Cc3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C24H28O3/c1-2-12-23-16-22(26)24(27,14-17-6-4-3-5-7-17)15-19(23)9-8-18-13-20(25)10-11-21(18)23/h2-7,10-11,13,19,22,25-27H,1,8-9,12,14-16H2/t19-,22+,23-,24?/m1/s1
InChIKeyAQNMJMFOXMUMDW-QDLHARERSA-N
MW364.49 g/mol
LogP3.90
Rot. Bonds4

About (3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol

(3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol (PubChem CID 163431071) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is (3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol.

Molecular Properties

Compound Name(3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
PubChem CID163431071
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Name(3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
SMILESC=CC[C@@]12C[C@H](O)C(O)(Cc3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C24H28O3/c1-2-12-23-16-22(26)24(27,14-17-6-4-3-5-7-17)15-19(23)9-8-18-13-20(25)10-11-21(18)23/h2-7,10-11,13,19,22,25-27H,1,8-9,12,14-16H2/t19-,22+,23-,24?/m1/s1
InChIKeyAQNMJMFOXMUMDW-QDLHARERSA-N
XLogP3.90
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.90
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

(2R,3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol;(2R,3R,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
CID 158477159
(4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 68580774
(2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 68581134
(2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile
CID 87504750
(2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
CID 58742309
(2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol
CID 159030416
4b-[(4-hydroxyphenyl)methyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-ol
CID 22747819
(4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid
CID 59243445
(4bR,7S)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid
CID 70919803
4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol
CID 85078637
(2R,3R,4aR,10aR)-3-amino-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,7-diol
CID 68830964
4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid
CID 69444648

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol?
The IUPAC name of (3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol (CID 163431071) is (3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol.
What is the SMILES notation for (3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol?
The canonical SMILES for (3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol is C=CC[C@@]12C[C@H](O)C(O)(Cc3ccccc3)C[C@H]1CCc1cc(O)ccc12.
What is the InChIKey of (3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol?
The InChIKey is AQNMJMFOXMUMDW-QDLHARERSA-N. The full InChI is InChI=1S/C24H28O3/c1-2-12-23-16-22(26)24(27,14-17-6-4-3-5-7-17)15-19(23)9-8-18-13-20(25)10-11-21(18)23/h2-7,10-11,13,19,22,25-27H,1,8-9,12,14-16H2/t19-,22+,23-,24?/m1/s1.
What are the key properties of (3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol?
(3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol has a molecular weight of 364.49 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol is sourced from PubChem (CID 163431071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).