(1R,2S,3S,4R)-2-[(4bR,6R,7R,10aR)-6-hydroxy-7-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,1,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]-1-ethyl-3,4-dimethylcyclohexane-1-carboxylic acid

C40H58O6 — CID 10439079

About (1R,2S,3S,4R)-2-[(4bR,6R,7R,10aR)-6-hydroxy-7-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,1,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]-1-ethyl-3,4-dimethylcyclohexane-1-carboxylic acid

(1R,2S,3S,4R)-2-[(4bR,6R,7R,10aR)-6-hydroxy-7-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,1,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]-1-ethyl-3,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 10439079) has the molecular formula C40H58O6 and a molecular weight of 634.90 g/mol. Its IUPAC name is (1R,2S,3S,4R)-2-[(4bR,6R,7R,10aR)-6-hydroxy-7-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,1,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]-1-ethyl-3,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,3S,4R)-2-[(4bR,6R,7R,10aR)-6-hydroxy-7-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,1,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]-1-ethyl-3,4-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 10439079
• Molecular Formula: C40H58O6
• Molecular Weight: 634.90 g/mol
• Exact Mass: 634.42
• IUPAC Name: (1R,2S,3S,4R)-2-[(4bR,6R,7R,10aR)-6-hydroxy-7-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,1,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]-1-ethyl-3,4-dimethylcyclohexane-1-carboxylic acid
• SMILES: CC[C@@]1(C(=O)O)CC[C@@H](C)[C@H](C)[C@H]1C1=CCC2[C@@]3(C)C[C@@H](O)[C@H](OC(=O)/C=C\c4ccc(O)cc4)C(C)(C)C3CC[C@@]2(C)C1(C)C
• InChI: InChI=1S/C40H58O6/c1-10-40(35(44)45)22-19-24(2)25(3)33(40)28-16-17-31-38(8)23-29(42)34(46-32(43)18-13-26-11-14-27(41)15-12-26)36(4,5)30(38)20-21-39(31,9)37(28,6)7/h11-16,18,24-25,29-31,33-34,41-42H,10,17,19-23H2,1-9H3,(H,44,45)/b18-13-/t24-,25+,29-,30?,31?,33+,34+,38+,39-,40-/m1/s1
• InChIKey: TUEBFOCRLIKRAC-UMUWJNTCSA-N
• XLogP: 8.67
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.90
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-2-[(4bR,6R,7R,10aR)-6-hydroxy-7-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,1,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]-1-ethyl-3,4-dimethylcyclohexane-1-carboxylic acid?

The IUPAC name of (1R,2S,3S,4R)-2-[(4bR,6R,7R,10aR)-6-hydroxy-7-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,1,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]-1-ethyl-3,4-dimethylcyclohexane-1-carboxylic acid (CID 10439079) is (1R,2S,3S,4R)-2-[(4bR,6R,7R,10aR)-6-hydroxy-7-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,1,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]-1-ethyl-3,4-dimethylcyclohexane-1-carboxylic acid.

What is the SMILES notation for (1R,2S,3S,4R)-2-[(4bR,6R,7R,10aR)-6-hydroxy-7-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,1,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]-1-ethyl-3,4-dimethylcyclohexane-1-carboxylic acid?

The canonical SMILES for (1R,2S,3S,4R)-2-[(4bR,6R,7R,10aR)-6-hydroxy-7-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,1,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]-1-ethyl-3,4-dimethylcyclohexane-1-carboxylic acid is CC[C@@]1(C(=O)O)CC[C@@H](C)[C@H](C)[C@H]1C1=CCC2[C@@]3(C)C[C@@H](O)[C@H](OC(=O)/C=C\c4ccc(O)cc4)C(C)(C)C3CC[C@@]2(C)C1(C)C.

What is the InChIKey of (1R,2S,3S,4R)-2-[(4bR,6R,7R,10aR)-6-hydroxy-7-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,1,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]-1-ethyl-3,4-dimethylcyclohexane-1-carboxylic acid?

The InChIKey is TUEBFOCRLIKRAC-UMUWJNTCSA-N. The full InChI is InChI=1S/C40H58O6/c1-10-40(35(44)45)22-19-24(2)25(3)33(40)28-16-17-31-38(8)23-29(42)34(46-32(43)18-13-26-11-14-27(41)15-12-26)36(4,5)30(38)20-21-39(31,9)37(28,6)7/h11-16,18,24-25,29-31,33-34,41-42H,10,17,19-23H2,1-9H3,(H,44,45)/b18-13-/t24-,25+,29-,30?,31?,33+,34+,38+,39-,40-/m1/s1.

What are the key properties of (1R,2S,3S,4R)-2-[(4bR,6R,7R,10aR)-6-hydroxy-7-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,1,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]-1-ethyl-3,4-dimethylcyclohexane-1-carboxylic acid?

(1R,2S,3S,4R)-2-[(4bR,6R,7R,10aR)-6-hydroxy-7-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,1,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]-1-ethyl-3,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 634.90 g/mol, XLogP of 8.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,4R)-2-[(4bR,6R,7R,10aR)-6-hydroxy-7-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,1,4b,8,8,10a-hexamethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]-1-ethyl-3,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 10439079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).