(1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid

C20H32O3 — CID 11616743

IUPAC(1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid
SMILESC=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(O)[C@@H]2CCC[C@]3(C)C(=O)O)C1
InChIInChI=1S/C20H32O3/c1-5-17(2)11-12-18(3)14(13-17)8-10-20(23)15(18)7-6-9-19(20,4)16(21)22/h5,14-15,23H,1,6-13H2,2-4H3,(H,21,22)/t14-,15+,17-,18-,19+,20-/m0/s1
InChIKeyMXGSLCNVYMDELJ-MRLXWHFUSA-N
MW320.47 g/mol
LogP4.40
Rot. Bonds2

About (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid

(1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid (PubChem CID 11616743) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid
PubChem CID11616743
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid
SMILESC=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(O)[C@@H]2CCC[C@]3(C)C(=O)O)C1
InChIInChI=1S/C20H32O3/c1-5-17(2)11-12-18(3)14(13-17)8-10-20(23)15(18)7-6-9-19(20,4)16(21)22/h5,14-15,23H,1,6-13H2,2-4H3,(H,21,22)/t14-,15+,17-,18-,19+,20-/m0/s1
InChIKeyMXGSLCNVYMDELJ-MRLXWHFUSA-N
XLogP4.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid (CID 11616743) is (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid is C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(O)[C@@H]2CCC[C@]3(C)C(=O)O)C1.
What is the InChIKey of (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid?
The InChIKey is MXGSLCNVYMDELJ-MRLXWHFUSA-N. The full InChI is InChI=1S/C20H32O3/c1-5-17(2)11-12-18(3)14(13-17)8-10-20(23)15(18)7-6-9-19(20,4)16(21)22/h5,14-15,23H,1,6-13H2,2-4H3,(H,21,22)/t14-,15+,17-,18-,19+,20-/m0/s1.
What are the key properties of (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid?
(1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid has a molecular weight of 320.47 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 11616743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).