ethane;(5R,9R,12R,13S,14R)-14-ethyl-12-[2-(2-methoxyethoxy)ethyl]-3,5,7,7,9,11,13-heptamethyl-13-prop-1-en-2-yloxy-oxacyclotetradecane-2,4,10-trione

C38H76O7 — CID 145467571

About ethane;(5R,9R,12R,13S,14R)-14-ethyl-12-[2-(2-methoxyethoxy)ethyl]-3,5,7,7,9,11,13-heptamethyl-13-prop-1-en-2-yloxy-oxacyclotetradecane-2,4,10-trione

ethane;(5R,9R,12R,13S,14R)-14-ethyl-12-[2-(2-methoxyethoxy)ethyl]-3,5,7,7,9,11,13-heptamethyl-13-prop-1-en-2-yloxy-oxacyclotetradecane-2,4,10-trione (PubChem CID 145467571) has the molecular formula C38H76O7 and a molecular weight of 645.02 g/mol. Its IUPAC name is ethane;(5R,9R,12R,13S,14R)-14-ethyl-12-[2-(2-methoxyethoxy)ethyl]-3,5,7,7,9,11,13-heptamethyl-13-prop-1-en-2-yloxy-oxacyclotetradecane-2,4,10-trione.

Molecular Properties

• Compound Name: ethane;(5R,9R,12R,13S,14R)-14-ethyl-12-[2-(2-methoxyethoxy)ethyl]-3,5,7,7,9,11,13-heptamethyl-13-prop-1-en-2-yloxy-oxacyclotetradecane-2,4,10-trione
• PubChem CID: 145467571
• Molecular Formula: C38H76O7
• Molecular Weight: 645.02 g/mol
• Exact Mass: 644.56
• IUPAC Name: ethane;(5R,9R,12R,13S,14R)-14-ethyl-12-[2-(2-methoxyethoxy)ethyl]-3,5,7,7,9,11,13-heptamethyl-13-prop-1-en-2-yloxy-oxacyclotetradecane-2,4,10-trione
• SMILES: C=C(C)O[C@@]1(C)[C@H](CCOCCOC)C(C)C(=O)[C@H](C)CC(C)(C)C[C@@H](C)C(=O)C(C)C(=O)O[C@@H]1CC.CC.CC.CC.CC
• InChI: InChI=1S/C30H52O7.4C2H6/c1-12-25-30(10,37-19(2)3)24(13-14-35-16-15-34-11)22(6)26(31)20(4)17-29(8,9)18-21(5)27(32)23(7)28(33)36-25;4*1-2/h20-25H,2,12-18H2,1,3-11H3;4*1-2H3/t20-,21-,22?,23?,24-,25-,30+;;;;/m1..../s1
• InChIKey: ASYGMVZEMQBPGB-MNVPCKPZSA-N
• XLogP: 9.89
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.02
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(5R,9R,12R,13S,14R)-14-ethyl-12-[2-(2-methoxyethoxy)ethyl]-3,5,7,7,9,11,13-heptamethyl-13-prop-1-en-2-yloxy-oxacyclotetradecane-2,4,10-trione?

The IUPAC name of ethane;(5R,9R,12R,13S,14R)-14-ethyl-12-[2-(2-methoxyethoxy)ethyl]-3,5,7,7,9,11,13-heptamethyl-13-prop-1-en-2-yloxy-oxacyclotetradecane-2,4,10-trione (CID 145467571) is ethane;(5R,9R,12R,13S,14R)-14-ethyl-12-[2-(2-methoxyethoxy)ethyl]-3,5,7,7,9,11,13-heptamethyl-13-prop-1-en-2-yloxy-oxacyclotetradecane-2,4,10-trione.

What is the SMILES notation for ethane;(5R,9R,12R,13S,14R)-14-ethyl-12-[2-(2-methoxyethoxy)ethyl]-3,5,7,7,9,11,13-heptamethyl-13-prop-1-en-2-yloxy-oxacyclotetradecane-2,4,10-trione?

The canonical SMILES for ethane;(5R,9R,12R,13S,14R)-14-ethyl-12-[2-(2-methoxyethoxy)ethyl]-3,5,7,7,9,11,13-heptamethyl-13-prop-1-en-2-yloxy-oxacyclotetradecane-2,4,10-trione is C=C(C)O[C@@]1(C)[C@H](CCOCCOC)C(C)C(=O)[C@H](C)CC(C)(C)C[C@@H](C)C(=O)C(C)C(=O)O[C@@H]1CC.CC.CC.CC.CC.

What is the InChIKey of ethane;(5R,9R,12R,13S,14R)-14-ethyl-12-[2-(2-methoxyethoxy)ethyl]-3,5,7,7,9,11,13-heptamethyl-13-prop-1-en-2-yloxy-oxacyclotetradecane-2,4,10-trione?

The InChIKey is ASYGMVZEMQBPGB-MNVPCKPZSA-N. The full InChI is InChI=1S/C30H52O7.4C2H6/c1-12-25-30(10,37-19(2)3)24(13-14-35-16-15-34-11)22(6)26(31)20(4)17-29(8,9)18-21(5)27(32)23(7)28(33)36-25;4*1-2/h20-25H,2,12-18H2,1,3-11H3;4*1-2H3/t20-,21-,22?,23?,24-,25-,30+;;;;/m1..../s1.

What are the key properties of ethane;(5R,9R,12R,13S,14R)-14-ethyl-12-[2-(2-methoxyethoxy)ethyl]-3,5,7,7,9,11,13-heptamethyl-13-prop-1-en-2-yloxy-oxacyclotetradecane-2,4,10-trione?

ethane;(5R,9R,12R,13S,14R)-14-ethyl-12-[2-(2-methoxyethoxy)ethyl]-3,5,7,7,9,11,13-heptamethyl-13-prop-1-en-2-yloxy-oxacyclotetradecane-2,4,10-trione has a molecular weight of 645.02 g/mol, XLogP of 9.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(5R,9R,12R,13S,14R)-14-ethyl-12-[2-(2-methoxyethoxy)ethyl]-3,5,7,7,9,11,13-heptamethyl-13-prop-1-en-2-yloxy-oxacyclotetradecane-2,4,10-trione is sourced from PubChem (CID 145467571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).