(E)-N-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide

C54H73N3O5 — CID 53494106

About (E)-N-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 53494106) has the molecular formula C54H73N3O5 and a molecular weight of 844.19 g/mol. Its IUPAC name is (E)-N-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 53494106
• Molecular Formula: C54H73N3O5
• Molecular Weight: 844.19 g/mol
• Exact Mass: 843.56
• IUPAC Name: (E)-N-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)N[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)N6CCN(C(=O)/C=C/c7ccc(OC)cc7)CC6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1
• InChI: InChI=1S/C54H73N3O5/c1-49(2)28-30-54(48(60)57-34-32-56(33-35-57)47(59)23-15-38-12-18-40(62-9)19-13-38)31-29-52(6)41(42(54)36-49)20-21-44-51(5)26-25-45(50(3,4)43(51)24-27-53(44,52)7)55-46(58)22-14-37-10-16-39(61-8)17-11-37/h10-20,22-23,42-45H,21,24-36H2,1-9H3,(H,55,58)/b22-14+,23-15+/t42-,43-,44+,45-,51-,52+,53+,54-/m0/s1
• InChIKey: KTEJFBYHTFMVGH-PYMXOFRZSA-N
• XLogP: 10.39
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.19
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	1
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 (E)-N-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 53494106) is (E)-N-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)N6CCN(C(=O)/C=C/c7ccc(OC)cc7)CC6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1.

What is the InChIKey of (E)-N-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is KTEJFBYHTFMVGH-PYMXOFRZSA-N. The full InChI is InChI=1S/C54H73N3O5/c1-49(2)28-30-54(48(60)57-34-32-56(33-35-57)47(59)23-15-38-12-18-40(62-9)19-13-38)31-29-52(6)41(42(54)36-49)20-21-44-51(5)26-25-45(50(3,4)43(51)24-27-53(44,52)7)55-46(58)22-14-37-10-16-39(61-8)17-11-37/h10-20,22-23,42-45H,21,24-36H2,1-9H3,(H,55,58)/b22-14+,23-15+/t42-,43-,44+,45-,51-,52+,53+,54-/m0/s1.

What are the key properties of (E)-N-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?

(E)-N-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 844.19 g/mol, XLogP of 10.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 53494106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).