(Z,4S,6R)-6-[(1R,7S,12S,13S,14R,17S,18S,23R)-14,17-dihydroxy-11,11,18-trimethyl-10,21-dioxo-13-[(E)-2-phenylethenyl]-23-hexacyclo[15.5.2.01,18.07,12.07,20.014,19]tetracosa-15,19-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid

C43H54O8 — CID 162823846

About (Z,4S,6R)-6-[(1R,7S,12S,13S,14R,17S,18S,23R)-14,17-dihydroxy-11,11,18-trimethyl-10,21-dioxo-13-[(E)-2-phenylethenyl]-23-hexacyclo[15.5.2.01,18.07,12.07,20.014,19]tetracosa-15,19-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid

(Z,4S,6R)-6-[(1R,7S,12S,13S,14R,17S,18S,23R)-14,17-dihydroxy-11,11,18-trimethyl-10,21-dioxo-13-[(E)-2-phenylethenyl]-23-hexacyclo[15.5.2.01,18.07,12.07,20.014,19]tetracosa-15,19-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid (PubChem CID 162823846) has the molecular formula C43H54O8 and a molecular weight of 698.90 g/mol. Its IUPAC name is (Z,4S,6R)-6-[(1R,7S,12S,13S,14R,17S,18S,23R)-14,17-dihydroxy-11,11,18-trimethyl-10,21-dioxo-13-[(E)-2-phenylethenyl]-23-hexacyclo[15.5.2.01,18.07,12.07,20.014,19]tetracosa-15,19-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid.

Molecular Properties

• Compound Name: (Z,4S,6R)-6-[(1R,7S,12S,13S,14R,17S,18S,23R)-14,17-dihydroxy-11,11,18-trimethyl-10,21-dioxo-13-[(E)-2-phenylethenyl]-23-hexacyclo[15.5.2.01,18.07,12.07,20.014,19]tetracosa-15,19-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid
• PubChem CID: 162823846
• Molecular Formula: C43H54O8
• Molecular Weight: 698.90 g/mol
• Exact Mass: 698.38
• IUPAC Name: (Z,4S,6R)-6-[(1R,7S,12S,13S,14R,17S,18S,23R)-14,17-dihydroxy-11,11,18-trimethyl-10,21-dioxo-13-[(E)-2-phenylethenyl]-23-hexacyclo[15.5.2.01,18.07,12.07,20.014,19]tetracosa-15,19-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid
• SMILES: C/C(C(=O)O)=C(/O)[C@@H](O)C[C@@H](C)[C@H]1C[C@]2(O)C=C[C@]3(O)C4=C5C(=O)C[C@@]1(CCCCC[C@@]51CCC(=O)C(C)(C)[C@H]1[C@@H]3/C=C/c1ccccc1)[C@@]42C
• InChI: InChI=1S/C43H54O8/c1-25(22-30(44)34(47)26(2)37(48)49)29-23-42(50)20-21-43(51)28(15-14-27-12-8-6-9-13-27)35-38(3,4)32(46)16-19-40(35)17-10-7-11-18-41(29)24-31(45)33(40)36(43)39(41,42)5/h6,8-9,12-15,20-21,25,28-30,35,44,47,50-51H,7,10-11,16-19,22-24H2,1-5H3,(H,48,49)/b15-14+,34-26-/t25-,28+,29-,30+,35-,39-,40-,41-,42-,43-/m1/s1
• InChIKey: NRDLQPOMTKVDRL-XBOXTUIASA-N
• XLogP: 6.90
• TPSA: 152.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.90
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 (Z,4S,6R)-6-[(1R,7S,12S,13S,14R,17S,18S,23R)-14,17-dihydroxy-11,11,18-trimethyl-10,21-dioxo-13-[(E)-2-phenylethenyl]-23-hexacyclo[15.5.2.01,18.07,12.07,20.014,19]tetracosa-15,19-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid?

The IUPAC name of (Z,4S,6R)-6-[(1R,7S,12S,13S,14R,17S,18S,23R)-14,17-dihydroxy-11,11,18-trimethyl-10,21-dioxo-13-[(E)-2-phenylethenyl]-23-hexacyclo[15.5.2.01,18.07,12.07,20.014,19]tetracosa-15,19-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid (CID 162823846) is (Z,4S,6R)-6-[(1R,7S,12S,13S,14R,17S,18S,23R)-14,17-dihydroxy-11,11,18-trimethyl-10,21-dioxo-13-[(E)-2-phenylethenyl]-23-hexacyclo[15.5.2.01,18.07,12.07,20.014,19]tetracosa-15,19-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid.

What is the SMILES notation for (Z,4S,6R)-6-[(1R,7S,12S,13S,14R,17S,18S,23R)-14,17-dihydroxy-11,11,18-trimethyl-10,21-dioxo-13-[(E)-2-phenylethenyl]-23-hexacyclo[15.5.2.01,18.07,12.07,20.014,19]tetracosa-15,19-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid?

The canonical SMILES for (Z,4S,6R)-6-[(1R,7S,12S,13S,14R,17S,18S,23R)-14,17-dihydroxy-11,11,18-trimethyl-10,21-dioxo-13-[(E)-2-phenylethenyl]-23-hexacyclo[15.5.2.01,18.07,12.07,20.014,19]tetracosa-15,19-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid is C/C(C(=O)O)=C(/O)[C@@H](O)C[C@@H](C)[C@H]1C[C@]2(O)C=C[C@]3(O)C4=C5C(=O)C[C@@]1(CCCCC[C@@]51CCC(=O)C(C)(C)[C@H]1[C@@H]3/C=C/c1ccccc1)[C@@]42C.

What is the InChIKey of (Z,4S,6R)-6-[(1R,7S,12S,13S,14R,17S,18S,23R)-14,17-dihydroxy-11,11,18-trimethyl-10,21-dioxo-13-[(E)-2-phenylethenyl]-23-hexacyclo[15.5.2.01,18.07,12.07,20.014,19]tetracosa-15,19-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid?

The InChIKey is NRDLQPOMTKVDRL-XBOXTUIASA-N. The full InChI is InChI=1S/C43H54O8/c1-25(22-30(44)34(47)26(2)37(48)49)29-23-42(50)20-21-43(51)28(15-14-27-12-8-6-9-13-27)35-38(3,4)32(46)16-19-40(35)17-10-7-11-18-41(29)24-31(45)33(40)36(43)39(41,42)5/h6,8-9,12-15,20-21,25,28-30,35,44,47,50-51H,7,10-11,16-19,22-24H2,1-5H3,(H,48,49)/b15-14+,34-26-/t25-,28+,29-,30+,35-,39-,40-,41-,42-,43-/m1/s1.

What are the key properties of (Z,4S,6R)-6-[(1R,7S,12S,13S,14R,17S,18S,23R)-14,17-dihydroxy-11,11,18-trimethyl-10,21-dioxo-13-[(E)-2-phenylethenyl]-23-hexacyclo[15.5.2.01,18.07,12.07,20.014,19]tetracosa-15,19-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid?

(Z,4S,6R)-6-[(1R,7S,12S,13S,14R,17S,18S,23R)-14,17-dihydroxy-11,11,18-trimethyl-10,21-dioxo-13-[(E)-2-phenylethenyl]-23-hexacyclo[15.5.2.01,18.07,12.07,20.014,19]tetracosa-15,19-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid has a molecular weight of 698.90 g/mol, XLogP of 6.90, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,4S,6R)-6-[(1R,7S,12S,13S,14R,17S,18S,23R)-14,17-dihydroxy-11,11,18-trimethyl-10,21-dioxo-13-[(E)-2-phenylethenyl]-23-hexacyclo[15.5.2.01,18.07,12.07,20.014,19]tetracosa-15,19-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid is sourced from PubChem (CID 162823846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).