[9-[3-(4-methoxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate

C50H66O6 — CID 3807715

About [9-[3-(4-methoxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate

[9-[3-(4-methoxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 3807715) has the molecular formula C50H66O6 and a molecular weight of 763.07 g/mol. Its IUPAC name is [9-[3-(4-methoxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [9-[3-(4-methoxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 3807715
• Molecular Formula: C50H66O6
• Molecular Weight: 763.07 g/mol
• Exact Mass: 762.49
• IUPAC Name: [9-[3-(4-methoxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate
• SMILES: C=C(C)C1CCC2(COC(=O)C=Cc3ccc(OC)cc3)CCC3(C)C(CCC4C5(C)CCC(OC(=O)C=Cc6ccc(OC)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C50H66O6/c1-33(2)38-24-29-50(32-55-43(51)22-14-34-10-16-36(53-8)17-11-34)31-30-48(6)39(45(38)50)20-21-41-47(5)27-26-42(46(3,4)40(47)25-28-49(41,48)7)56-44(52)23-15-35-12-18-37(54-9)19-13-35/h10-19,22-23,38-42,45H,1,20-21,24-32H2,2-9H3
• InChIKey: MGHUUVMVADBVMO-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.07
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [9-[3-(4-methoxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [9-[3-(4-methoxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate (CID 3807715) is [9-[3-(4-methoxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [9-[3-(4-methoxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [9-[3-(4-methoxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate is C=C(C)C1CCC2(COC(=O)C=Cc3ccc(OC)cc3)CCC3(C)C(CCC4C5(C)CCC(OC(=O)C=Cc6ccc(OC)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of [9-[3-(4-methoxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is MGHUUVMVADBVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66O6/c1-33(2)38-24-29-50(32-55-43(51)22-14-34-10-16-36(53-8)17-11-34)31-30-48(6)39(45(38)50)20-21-41-47(5)27-26-42(46(3,4)40(47)25-28-49(41,48)7)56-44(52)23-15-35-12-18-37(54-9)19-13-35/h10-19,22-23,38-42,45H,1,20-21,24-32H2,2-9H3.

What are the key properties of [9-[3-(4-methoxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate?

[9-[3-(4-methoxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 763.07 g/mol, XLogP of 11.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[3-(4-methoxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3807715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).