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

C43H54N2O4 — CID 155521097

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

(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-2-methyl-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one (PubChem CID 155521097) has the molecular formula C43H54N2O4 and a molecular weight of 662.92 g/mol. Its IUPAC name is (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-2-methyl-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one.

Molecular Properties

• Compound Name: (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-2-methyl-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one
• PubChem CID: 155521097
• Molecular Formula: C43H54N2O4
• Molecular Weight: 662.92 g/mol
• Exact Mass: 662.41
• IUPAC Name: (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-2-methyl-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one
• SMILES: CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N4CCN(C(=O)/C(C)=C/c5ccccc5)CC4)CC[C@]3(C)CC[C@]12C
• InChI: InChI=1S/C43H54N2O4/c1-28(25-30-11-9-8-10-12-30)37(48)44-21-23-45(24-22-44)38(49)40(4)16-15-39(3)17-19-42(6)34-14-13-31-29(2)36(47)33(46)26-32(31)41(34,5)18-20-43(42,7)35(39)27-40/h8-14,25-26,35,47H,15-24,27H2,1-7H3/b28-25+/t35-,39-,40-,41+,42-,43+/m1/s1
• InChIKey: KRVBCGPQKAULRW-VDTXSJKXSA-N
• XLogP: 8.39
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.92
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-2-methyl-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one?

The IUPAC name of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-2-methyl-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one (CID 155521097) is (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-2-methyl-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-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-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-2-methyl-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one?

The canonical SMILES for (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-2-methyl-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N4CCN(C(=O)/C(C)=C/c5ccccc5)CC4)CC[C@]3(C)CC[C@]12C.

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

The InChIKey is KRVBCGPQKAULRW-VDTXSJKXSA-N. The full InChI is InChI=1S/C43H54N2O4/c1-28(25-30-11-9-8-10-12-30)37(48)44-21-23-45(24-22-44)38(49)40(4)16-15-39(3)17-19-42(6)34-14-13-31-29(2)36(47)33(46)26-32(31)41(34,5)18-20-43(42,7)35(39)27-40/h8-14,25-26,35,47H,15-24,27H2,1-7H3/b28-25+/t35-,39-,40-,41+,42-,43+/m1/s1.

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

(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-2-methyl-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one has a molecular weight of 662.92 g/mol, XLogP of 8.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-2-methyl-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one is sourced from PubChem (CID 155521097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).