1-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-(4-methylphenyl)imino-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone

About 1-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-(4-methylphenyl)imino-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone

1-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-(4-methylphenyl)imino-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone (PubChem CID 59810388) has the molecular formula C31H38FNO5 and a molecular weight of 523.65 g/mol. Its IUPAC name is 1-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-(4-methylphenyl)imino-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name	1-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-(4-methylphenyl)imino-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone
PubChem CID	59810388
Molecular Formula	C31H38FNO5
Molecular Weight	523.65 g/mol
Exact Mass	523.27
IUPAC Name	1-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-(4-methylphenyl)imino-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone
SMILES	Cc1ccc(/N=C2\C=C[C@@]3(C)C(=C2)[C@@H](F)C[C@@H]2[C@@H]3[C@@H](O)C[C@@]3(C)[C@H]2C[C@H]2OC(C)(C)O[C@]23C(=O)CO)cc1
InChI	InChI=1S/C31H38FNO5/c1-17-6-8-18(9-7-17)33-19-10-11-29(4)22(12-19)23(32)13-20-21-14-26-31(25(36)16-34,38-28(2,3)37-26)30(21,5)15-24(35)27(20)29/h6-12,20-21,23-24,26-27,34-35H,13-16H2,1-5H3/b33-19+/t20-,21-,23-,24-,26+,27+,29-,30-,31+/m0/s1
InChIKey	VJLJKTLGLPNXQD-OQBQTMLUSA-N
XLogP	4.79
TPSA	88.35 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-(4-methylphenyl)imino-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone?

The IUPAC name of 1-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-(4-methylphenyl)imino-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone (CID 59810388) is 1-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-(4-methylphenyl)imino-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-(4-methylphenyl)imino-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-(4-methylphenyl)imino-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone is Cc1ccc(/N=C2\C=C[C@@]3(C)C(=C2)[C@@H](F)C[C@@H]2[C@@H]3[C@@H](O)C[C@@]3(C)[C@H]2C[C@H]2OC(C)(C)O[C@]23C(=O)CO)cc1.

What is the InChIKey of 1-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-(4-methylphenyl)imino-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone?

The InChIKey is VJLJKTLGLPNXQD-OQBQTMLUSA-N. The full InChI is InChI=1S/C31H38FNO5/c1-17-6-8-18(9-7-17)33-19-10-11-29(4)22(12-19)23(32)13-20-21-14-26-31(25(36)16-34,38-28(2,3)37-26)30(21,5)15-24(35)27(20)29/h6-12,20-21,23-24,26-27,34-35H,13-16H2,1-5H3/b33-19+/t20-,21-,23-,24-,26+,27+,29-,30-,31+/m0/s1.

What are the key properties of 1-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-(4-methylphenyl)imino-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone?

1-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-(4-methylphenyl)imino-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone has a molecular weight of 523.65 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-(4-methylphenyl)imino-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 59810388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).