2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone

About 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (PubChem CID 6725092) has the molecular formula C34H45ClFNO3 and a molecular weight of 570.19 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone.

Molecular Properties

Compound Name	2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
PubChem CID	6725092
Molecular Formula	C34H45ClFNO3
Molecular Weight	570.19 g/mol
Exact Mass	569.31
IUPAC Name	2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
SMILES	CCCN(C)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C
InChI	InChI=1S/C34H45ClFNO3/c1-5-17-37(4)21-33(40)14-11-29-31(33,3)13-10-28-30(2)12-9-22(38)19-32(30)15-16-34(28,29)24(20-32)27(39)18-23-25(35)7-6-8-26(23)36/h6-8,15-16,20,22,28-29,38,40H,5,9-14,17-19,21H2,1-4H3/t22?,28-,29-,30-,31+,32+,33-,34-/m1/s1
InChIKey	KBFWQPAUYQDYOQ-PCSFPLJJSA-N
XLogP	6.52
TPSA	60.77 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.19
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?

The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (CID 6725092) is 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone.

What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?

The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is CCCN(C)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?

The InChIKey is KBFWQPAUYQDYOQ-PCSFPLJJSA-N. The full InChI is InChI=1S/C34H45ClFNO3/c1-5-17-37(4)21-33(40)14-11-29-31(33,3)13-10-28-30(2)12-9-22(38)19-32(30)15-16-34(28,29)24(20-32)27(39)18-23-25(35)7-6-8-26(23)36/h6-8,15-16,20,22,28-29,38,40H,5,9-14,17-19,21H2,1-4H3/t22?,28-,29-,30-,31+,32+,33-,34-/m1/s1.

What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?

2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone has a molecular weight of 570.19 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is sourced from PubChem (CID 6725092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).