(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2-carboxylic acid

C19H30O4 — CID 155544010

IUPAC(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2-carboxylic acid
SMILESC[C@@]1(CO)C[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@](C)(C(=O)O)C=C3CC[C@H]12
InChIInChI=1S/C19H30O4/c1-17(16(22)23)7-6-14-12(8-17)4-5-15-18(2,11-20)9-13(21)10-19(14,15)3/h8,13-15,20-21H,4-7,9-11H2,1-3H3,(H,22,23)/t13-,14-,15-,17+,18+,19+/m1/s1
InChIKeyQCXVGHMPEJDENF-WGBOWRHLSA-N
MW322.44 g/mol
LogP2.98
Rot. Bonds2

About (2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2-carboxylic acid

(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2-carboxylic acid (PubChem CID 155544010) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is (2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2-carboxylic acid
PubChem CID155544010
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Name(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2-carboxylic acid
SMILESC[C@@]1(CO)C[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@](C)(C(=O)O)C=C3CC[C@H]12
InChIInChI=1S/C19H30O4/c1-17(16(22)23)7-6-14-12(8-17)4-5-15-18(2,11-20)9-13(21)10-19(14,15)3/h8,13-15,20-21H,4-7,9-11H2,1-3H3,(H,22,23)/t13-,14-,15-,17+,18+,19+/m1/s1
InChIKeyQCXVGHMPEJDENF-WGBOWRHLSA-N
XLogP2.98
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2-carboxylic acid?
The IUPAC name of (2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2-carboxylic acid (CID 155544010) is (2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2-carboxylic acid.
What is the SMILES notation for (2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2-carboxylic acid?
The canonical SMILES for (2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2-carboxylic acid is C[C@@]1(CO)C[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@](C)(C(=O)O)C=C3CC[C@H]12.
What is the InChIKey of (2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2-carboxylic acid?
The InChIKey is QCXVGHMPEJDENF-WGBOWRHLSA-N. The full InChI is InChI=1S/C19H30O4/c1-17(16(22)23)7-6-14-12(8-17)4-5-15-18(2,11-20)9-13(21)10-19(14,15)3/h8,13-15,20-21H,4-7,9-11H2,1-3H3,(H,22,23)/t13-,14-,15-,17+,18+,19+/m1/s1.
What are the key properties of (2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2-carboxylic acid?
(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2-carboxylic acid has a molecular weight of 322.44 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2-carboxylic acid is sourced from PubChem (CID 155544010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).