(E,8S)-9-acetyloxy-3-[1-[(4E,6E,12E,14E)-10-[(E,8S)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]ethyl]-8-ethyl-4-methyl-5-oxodec-6-enoic acid

C50H72O14 — CID 59968480

About (E,8S)-9-acetyloxy-3-[1-[(4E,6E,12E,14E)-10-[(E,8S)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]ethyl]-8-ethyl-4-methyl-5-oxodec-6-enoic acid

(E,8S)-9-acetyloxy-3-[1-[(4E,6E,12E,14E)-10-[(E,8S)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]ethyl]-8-ethyl-4-methyl-5-oxodec-6-enoic acid (PubChem CID 59968480) has the molecular formula C50H72O14 and a molecular weight of 897.11 g/mol. Its IUPAC name is (E,8S)-9-acetyloxy-3-[1-[(4E,6E,12E,14E)-10-[(E,8S)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]ethyl]-8-ethyl-4-methyl-5-oxodec-6-enoic acid.

Molecular Properties

• Compound Name: (E,8S)-9-acetyloxy-3-[1-[(4E,6E,12E,14E)-10-[(E,8S)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]ethyl]-8-ethyl-4-methyl-5-oxodec-6-enoic acid
• PubChem CID: 59968480
• Molecular Formula: C50H72O14
• Molecular Weight: 897.11 g/mol
• Exact Mass: 896.49
• IUPAC Name: (E,8S)-9-acetyloxy-3-[1-[(4E,6E,12E,14E)-10-[(E,8S)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]ethyl]-8-ethyl-4-methyl-5-oxodec-6-enoic acid
• SMILES: CC[C@@H](/C=C/C(=O)C(C)C(CC(=O)O)C(C)C1OC(=O)/C=C/C=C/C(C)C(C(C)C(OC(C)=O)C(C)C(=O)/C=C/[C@H](CC)C(C)OC(C)=O)OC(=O)/C=C/C=C/C1C)C(C)OC(C)=O
• InChI: InChI=1S/C50H72O14/c1-14-40(35(9)60-37(11)51)24-26-43(54)31(5)42(28-45(56)57)32(6)48-29(3)20-16-18-23-47(59)64-49(30(4)21-17-19-22-46(58)63-48)34(8)50(62-39(13)53)33(7)44(55)27-25-41(15-2)36(10)61-38(12)52/h16-27,29-36,40-42,48-50H,14-15,28H2,1-13H3,(H,56,57)/b20-16+,21-17+,22-19+,23-18+,26-24+,27-25+/t29?,30?,31?,32?,33?,34?,35?,36?,40-,41-,42?,48?,49?,50?/m0/s1
• InChIKey: RMQDTPSQOZNFFY-NFYRBXPWSA-N
• XLogP: 8.09
• TPSA: 202.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.11
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,8S)-9-acetyloxy-3-[1-[(4E,6E,12E,14E)-10-[(E,8S)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]ethyl]-8-ethyl-4-methyl-5-oxodec-6-enoic acid?

The IUPAC name of (E,8S)-9-acetyloxy-3-[1-[(4E,6E,12E,14E)-10-[(E,8S)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]ethyl]-8-ethyl-4-methyl-5-oxodec-6-enoic acid (CID 59968480) is (E,8S)-9-acetyloxy-3-[1-[(4E,6E,12E,14E)-10-[(E,8S)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]ethyl]-8-ethyl-4-methyl-5-oxodec-6-enoic acid.

What is the SMILES notation for (E,8S)-9-acetyloxy-3-[1-[(4E,6E,12E,14E)-10-[(E,8S)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]ethyl]-8-ethyl-4-methyl-5-oxodec-6-enoic acid?

The canonical SMILES for (E,8S)-9-acetyloxy-3-[1-[(4E,6E,12E,14E)-10-[(E,8S)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]ethyl]-8-ethyl-4-methyl-5-oxodec-6-enoic acid is CC[C@@H](/C=C/C(=O)C(C)C(CC(=O)O)C(C)C1OC(=O)/C=C/C=C/C(C)C(C(C)C(OC(C)=O)C(C)C(=O)/C=C/[C@H](CC)C(C)OC(C)=O)OC(=O)/C=C/C=C/C1C)C(C)OC(C)=O.

What is the InChIKey of (E,8S)-9-acetyloxy-3-[1-[(4E,6E,12E,14E)-10-[(E,8S)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]ethyl]-8-ethyl-4-methyl-5-oxodec-6-enoic acid?

The InChIKey is RMQDTPSQOZNFFY-NFYRBXPWSA-N. The full InChI is InChI=1S/C50H72O14/c1-14-40(35(9)60-37(11)51)24-26-43(54)31(5)42(28-45(56)57)32(6)48-29(3)20-16-18-23-47(59)64-49(30(4)21-17-19-22-46(58)63-48)34(8)50(62-39(13)53)33(7)44(55)27-25-41(15-2)36(10)61-38(12)52/h16-27,29-36,40-42,48-50H,14-15,28H2,1-13H3,(H,56,57)/b20-16+,21-17+,22-19+,23-18+,26-24+,27-25+/t29?,30?,31?,32?,33?,34?,35?,36?,40-,41-,42?,48?,49?,50?/m0/s1.

What are the key properties of (E,8S)-9-acetyloxy-3-[1-[(4E,6E,12E,14E)-10-[(E,8S)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]ethyl]-8-ethyl-4-methyl-5-oxodec-6-enoic acid?

(E,8S)-9-acetyloxy-3-[1-[(4E,6E,12E,14E)-10-[(E,8S)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]ethyl]-8-ethyl-4-methyl-5-oxodec-6-enoic acid has a molecular weight of 897.11 g/mol, XLogP of 8.09, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E,8S)-9-acetyloxy-3-[1-[(4E,6E,12E,14E)-10-[(E,8S)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]ethyl]-8-ethyl-4-methyl-5-oxodec-6-enoic acid is sourced from PubChem (CID 59968480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).