(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one

C43H54N2O5 — CID 155520294

About (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one

(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one (PubChem CID 155520294) has the molecular formula C43H54N2O5 and a molecular weight of 678.91 g/mol. Its IUPAC name is (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one.

Molecular Properties

• Compound Name: (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
• PubChem CID: 155520294
• Molecular Formula: C43H54N2O5
• Molecular Weight: 678.91 g/mol
• Exact Mass: 678.40
• IUPAC Name: (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
• SMILES: COc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@]3(C)CC[C@]4(C)CC[C@]5(C)C6=CC=C7C(=CC(=O)C(O)=C7C)[C@]6(C)CC[C@@]5(C)[C@@H]4C3)CC2)cc1
• InChI: InChI=1S/C43H54N2O5/c1-28-31-13-14-34-41(4,32(31)26-33(46)37(28)48)19-21-43(6)35-27-40(3,17-16-39(35,2)18-20-42(34,43)5)38(49)45-24-22-44(23-25-45)36(47)15-10-29-8-11-30(50-7)12-9-29/h8-15,26,35,48H,16-25,27H2,1-7H3/b15-10+/t35-,39-,40-,41+,42-,43+/m1/s1
• InChIKey: RFNWVSAGHOODLS-ZJXBSZIXSA-N
• XLogP: 8.01
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.91
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one?

The IUPAC name of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one (CID 155520294) is (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one.

What is the SMILES notation for (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one?

The canonical SMILES for (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one is COc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@]3(C)CC[C@]4(C)CC[C@]5(C)C6=CC=C7C(=CC(=O)C(O)=C7C)[C@]6(C)CC[C@@]5(C)[C@@H]4C3)CC2)cc1.

What is the InChIKey of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one?

The InChIKey is RFNWVSAGHOODLS-ZJXBSZIXSA-N. The full InChI is InChI=1S/C43H54N2O5/c1-28-31-13-14-34-41(4,32(31)26-33(46)37(28)48)19-21-43(6)35-27-40(3,17-16-39(35,2)18-20-42(34,43)5)38(49)45-24-22-44(23-25-45)36(47)15-10-29-8-11-30(50-7)12-9-29/h8-15,26,35,48H,16-25,27H2,1-7H3/b15-10+/t35-,39-,40-,41+,42-,43+/m1/s1.

What are the key properties of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one?

(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one has a molecular weight of 678.91 g/mol, XLogP of 8.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one is sourced from PubChem (CID 155520294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).