(E,6R)-2-methyl-6-[(3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal

C36H56O8 — CID 90676074

About (E,6R)-2-methyl-6-[(3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal

(E,6R)-2-methyl-6-[(3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal (PubChem CID 90676074) has the molecular formula C36H56O8 and a molecular weight of 616.84 g/mol. Its IUPAC name is (E,6R)-2-methyl-6-[(3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal.

Molecular Properties

• Compound Name: (E,6R)-2-methyl-6-[(3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
• PubChem CID: 90676074
• Molecular Formula: C36H56O8
• Molecular Weight: 616.84 g/mol
• Exact Mass: 616.40
• IUPAC Name: (E,6R)-2-methyl-6-[(3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
• SMILES: C/C(C=O)=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
• InChI: InChI=1S/C36H56O8/c1-20(18-37)9-8-10-21(2)22-15-16-34(5)26-13-11-23-24(36(26,7)27(39)17-35(22,34)6)12-14-28(33(23,3)4)44-32-31(42)30(41)29(40)25(19-38)43-32/h9,11,18,21-22,24-26,28-32,38,40-42H,8,10,12-17,19H2,1-7H3/b20-9+/t21-,22-,24-,25-,26+,28+,29-,30+,31-,32+,34+,35-,36+/m1/s1
• InChIKey: HSPLIGHIUTWLFK-BPACAZBYSA-N
• XLogP: 4.52
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.84
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,6R)-2-methyl-6-[(3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal?

The IUPAC name of (E,6R)-2-methyl-6-[(3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal (CID 90676074) is (E,6R)-2-methyl-6-[(3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal.

What is the SMILES notation for (E,6R)-2-methyl-6-[(3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal?

The canonical SMILES for (E,6R)-2-methyl-6-[(3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal is C/C(C=O)=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C.

What is the InChIKey of (E,6R)-2-methyl-6-[(3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal?

The InChIKey is HSPLIGHIUTWLFK-BPACAZBYSA-N. The full InChI is InChI=1S/C36H56O8/c1-20(18-37)9-8-10-21(2)22-15-16-34(5)26-13-11-23-24(36(26,7)27(39)17-35(22,34)6)12-14-28(33(23,3)4)44-32-31(42)30(41)29(40)25(19-38)43-32/h9,11,18,21-22,24-26,28-32,38,40-42H,8,10,12-17,19H2,1-7H3/b20-9+/t21-,22-,24-,25-,26+,28+,29-,30+,31-,32+,34+,35-,36+/m1/s1.

What are the key properties of (E,6R)-2-methyl-6-[(3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal?

(E,6R)-2-methyl-6-[(3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal has a molecular weight of 616.84 g/mol, XLogP of 4.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E,6R)-2-methyl-6-[(3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal is sourced from PubChem (CID 90676074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).