(4R)-5-[(9R)-9-ethyl-10-hydroxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]-4-methylhexanoic acid

C26H46O3 — CID 143095707

About (4R)-5-[(9R)-9-ethyl-10-hydroxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]-4-methylhexanoic acid

(4R)-5-[(9R)-9-ethyl-10-hydroxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]-4-methylhexanoic acid (PubChem CID 143095707) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is (4R)-5-[(9R)-9-ethyl-10-hydroxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]-4-methylhexanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[(9R)-9-ethyl-10-hydroxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]-4-methylhexanoic acid
• PubChem CID: 143095707
• Molecular Formula: C26H46O3
• Molecular Weight: 406.65 g/mol
• Exact Mass: 406.34
• IUPAC Name: (4R)-5-[(9R)-9-ethyl-10-hydroxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]-4-methylhexanoic acid
• SMILES: CC[C@H]1C(O)C2C(C)C(C)(C(C)[C@H](C)CCC(=O)O)CCC2C2(C)CCCCC12
• InChI: InChI=1S/C26H46O3/c1-7-19-20-10-8-9-14-26(20,6)21-13-15-25(5,18(4)23(21)24(19)29)17(3)16(2)11-12-22(27)28/h16-21,23-24,29H,7-15H2,1-6H3,(H,27,28)/t16-,17?,18?,19-,20?,21?,23?,24?,25?,26?/m1/s1
• InChIKey: GRWVHELBGYIFLS-YEAWTDAASA-N
• XLogP: 6.39
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.65
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[(9R)-9-ethyl-10-hydroxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]-4-methylhexanoic acid?

The IUPAC name of (4R)-5-[(9R)-9-ethyl-10-hydroxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]-4-methylhexanoic acid (CID 143095707) is (4R)-5-[(9R)-9-ethyl-10-hydroxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]-4-methylhexanoic acid.

What is the SMILES notation for (4R)-5-[(9R)-9-ethyl-10-hydroxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]-4-methylhexanoic acid?

The canonical SMILES for (4R)-5-[(9R)-9-ethyl-10-hydroxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]-4-methylhexanoic acid is CC[C@H]1C(O)C2C(C)C(C)(C(C)[C@H](C)CCC(=O)O)CCC2C2(C)CCCCC12.

What is the InChIKey of (4R)-5-[(9R)-9-ethyl-10-hydroxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]-4-methylhexanoic acid?

The InChIKey is GRWVHELBGYIFLS-YEAWTDAASA-N. The full InChI is InChI=1S/C26H46O3/c1-7-19-20-10-8-9-14-26(20,6)21-13-15-25(5,18(4)23(21)24(19)29)17(3)16(2)11-12-22(27)28/h16-21,23-24,29H,7-15H2,1-6H3,(H,27,28)/t16-,17?,18?,19-,20?,21?,23?,24?,25?,26?/m1/s1.

What are the key properties of (4R)-5-[(9R)-9-ethyl-10-hydroxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]-4-methylhexanoic acid?

(4R)-5-[(9R)-9-ethyl-10-hydroxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]-4-methylhexanoic acid has a molecular weight of 406.65 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[(9R)-9-ethyl-10-hydroxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]-4-methylhexanoic acid is sourced from PubChem (CID 143095707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).