[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C43H47ClF3N3O4 — CID 6725268

IUPAC[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6cc(C(F)(F)F)ccc6Cl)o4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C43H47ClF3N3O4/c1-38-13-10-28(51)24-40(38)16-17-42(30(25-40)37(52)33-9-8-32(54-33)29-23-27(43(45,46)47)6-7-31(29)44)34(38)11-14-39(2)35(42)12-15-41(39,53)26-49-19-21-50(22-20-49)36-5-3-4-18-48-36/h3-9,16-18,23,25,28,34-35,51,53H,10-15,19-22,24,26H2,1-2H3/t28?,34-,35-,38-,39+,40+,41-,42-/m1/s1
InChIKeyUAANSFXWWNFRCU-SKJXJTPMSA-N
MW762.31 g/mol
LogP8.61
Rot. Bonds6

About [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 6725268) has the molecular formula C43H47ClF3N3O4 and a molecular weight of 762.31 g/mol. Its IUPAC name is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

Compound Name[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID6725268
Molecular FormulaC43H47ClF3N3O4
Molecular Weight762.31 g/mol
Exact Mass761.32
IUPAC Name[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6cc(C(F)(F)F)ccc6Cl)o4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C43H47ClF3N3O4/c1-38-13-10-28(51)24-40(38)16-17-42(30(25-40)37(52)33-9-8-32(54-33)29-23-27(43(45,46)47)6-7-31(29)44)34(38)11-14-39(2)35(42)12-15-41(39,53)26-49-19-21-50(22-20-49)36-5-3-4-18-48-36/h3-9,16-18,23,25,28,34-35,51,53H,10-15,19-22,24,26H2,1-2H3/t28?,34-,35-,38-,39+,40+,41-,42-/m1/s1
InChIKeyUAANSFXWWNFRCU-SKJXJTPMSA-N
XLogP8.61
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.31
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 6725268) is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.
What is the SMILES notation for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The canonical SMILES for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6cc(C(F)(F)F)ccc6Cl)o4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCN(c2ccccn2)CC1.
What is the InChIKey of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is UAANSFXWWNFRCU-SKJXJTPMSA-N. The full InChI is InChI=1S/C43H47ClF3N3O4/c1-38-13-10-28(51)24-40(38)16-17-42(30(25-40)37(52)33-9-8-32(54-33)29-23-27(43(45,46)47)6-7-31(29)44)34(38)11-14-39(2)35(42)12-15-41(39,53)26-49-19-21-50(22-20-49)36-5-3-4-18-48-36/h3-9,16-18,23,25,28,34-35,51,53H,10-15,19-22,24,26H2,1-2H3/t28?,34-,35-,38-,39+,40+,41-,42-/m1/s1.
What are the key properties of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 762.31 g/mol, XLogP of 8.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 6725268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).