[2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (Z)-hexadec-9-enoate

About [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (Z)-hexadec-9-enoate

[2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (Z)-hexadec-9-enoate (PubChem CID 59284455) has the molecular formula C41H62O7 and a molecular weight of 666.94 g/mol. Its IUPAC name is [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name	[2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (Z)-hexadec-9-enoate
PubChem CID	59284455
Molecular Formula	C41H62O7
Molecular Weight	666.94 g/mol
Exact Mass	666.45
IUPAC Name	[2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (Z)-hexadec-9-enoate
SMILES	CCCCCC/C=C\CCCCCCCC(=O)OCC(=O)[C@@]12OC(CCC)O[C@@H]1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C
InChI	InChI=1S/C41H62O7/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-36(45)46-28-34(44)41-35(47-37(48-41)19-6-2)26-32-31-22-21-29-25-30(42)23-24-39(29,3)38(31)33(43)27-40(32,41)4/h11-12,23-25,31-33,35,37-38,43H,5-10,13-22,26-28H2,1-4H3/b12-11-/t31?,32?,33?,35-,37?,38?,39?,40?,41-/m1/s1
InChIKey	XCVHCHACOCREHY-MUXOJXHISA-N
XLogP	8.52
TPSA	99.13 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	18
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.94
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (Z)-hexadec-9-enoate?

The IUPAC name of [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (Z)-hexadec-9-enoate (CID 59284455) is [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (Z)-hexadec-9-enoate.

What is the SMILES notation for [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (Z)-hexadec-9-enoate?

The canonical SMILES for [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(=O)[C@@]12OC(CCC)O[C@@H]1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C.

What is the InChIKey of [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (Z)-hexadec-9-enoate?

The InChIKey is XCVHCHACOCREHY-MUXOJXHISA-N. The full InChI is InChI=1S/C41H62O7/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-36(45)46-28-34(44)41-35(47-37(48-41)19-6-2)26-32-31-22-21-29-25-30(42)23-24-39(29,3)38(31)33(43)27-40(32,41)4/h11-12,23-25,31-33,35,37-38,43H,5-10,13-22,26-28H2,1-4H3/b12-11-/t31?,32?,33?,35-,37?,38?,39?,40?,41-/m1/s1.

What are the key properties of [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (Z)-hexadec-9-enoate?

[2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (Z)-hexadec-9-enoate has a molecular weight of 666.94 g/mol, XLogP of 8.52, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 59284455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).