(1R,3S,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

C20H32O5 — CID 44626664

IUPAC(1R,3S,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC[C@@]12C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1CCC1=C[C@@](C)(C(O)CO)CC[C@H]12
InChIInChI=1S/C20H32O5/c1-18(16(23)11-21)7-6-14-12(8-18)4-5-15-19(14,2)9-13(22)10-20(15,3)17(24)25/h8,13-16,21-23H,4-7,9-11H2,1-3H3,(H,24,25)/t13-,14+,15-,16?,18-,19-,20+/m0/s1
InChIKeyUWBQESXNYLGFQE-DSFYJDDXSA-N
MW352.47 g/mol
LogP2.34
Rot. Bonds3

About (1R,3S,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

(1R,3S,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 44626664) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1R,3S,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID44626664
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1R,3S,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC[C@@]12C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1CCC1=C[C@@](C)(C(O)CO)CC[C@H]12
InChIInChI=1S/C20H32O5/c1-18(16(23)11-21)7-6-14-12(8-18)4-5-15-19(14,2)9-13(22)10-20(15,3)17(24)25/h8,13-16,21-23H,4-7,9-11H2,1-3H3,(H,24,25)/t13-,14+,15-,16?,18-,19-,20+/m0/s1
InChIKeyUWBQESXNYLGFQE-DSFYJDDXSA-N
XLogP2.34
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,3S,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (CID 44626664) is (1R,3S,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,3S,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,3S,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is C[C@@]12C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1CCC1=C[C@@](C)(C(O)CO)CC[C@H]12.
What is the InChIKey of (1R,3S,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is UWBQESXNYLGFQE-DSFYJDDXSA-N. The full InChI is InChI=1S/C20H32O5/c1-18(16(23)11-21)7-6-14-12(8-18)4-5-15-19(14,2)9-13(22)10-20(15,3)17(24)25/h8,13-16,21-23H,4-7,9-11H2,1-3H3,(H,24,25)/t13-,14+,15-,16?,18-,19-,20+/m0/s1.
What are the key properties of (1R,3S,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
(1R,3S,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 352.47 g/mol, XLogP of 2.34, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 44626664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).