(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C34H43F2NO4 — CID 6725107

IUPAC(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-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(F)c(F)c4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCC[C@H]1CO
InChIInChI=1S/C34H43F2NO4/c1-30-10-7-23(39)17-32(30)13-14-34(24(18-32)29(40)21-5-6-25(35)26(36)16-21)27(30)8-11-31(2)28(34)9-12-33(31,41)20-37-15-3-4-22(37)19-38/h5-6,13-14,16,18,22-23,27-28,38-39,41H,3-4,7-12,15,17,19-20H2,1-2H3/t22-,23?,27+,28+,30+,31-,32-,33+,34+/m0/s1
InChIKeyXIWYHXLDPYKQNT-OAJZEIPGSA-N
MW567.72 g/mol
LogP5.20
Rot. Bonds5

About (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 6725107) has the molecular formula C34H43F2NO4 and a molecular weight of 567.72 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID6725107
Molecular FormulaC34H43F2NO4
Molecular Weight567.72 g/mol
Exact Mass567.32
IUPAC Name(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-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(F)c(F)c4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCC[C@H]1CO
InChIInChI=1S/C34H43F2NO4/c1-30-10-7-23(39)17-32(30)13-14-34(24(18-32)29(40)21-5-6-25(35)26(36)16-21)27(30)8-11-31(2)28(34)9-12-33(31,41)20-37-15-3-4-22(37)19-38/h5-6,13-14,16,18,22-23,27-28,38-39,41H,3-4,7-12,15,17,19-20H2,1-2H3/t22-,23?,27+,28+,30+,31-,32-,33+,34+/m0/s1
InChIKeyXIWYHXLDPYKQNT-OAJZEIPGSA-N
XLogP5.20
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-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 (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 6725107) is (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-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(F)c(F)c4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCC[C@H]1CO.
What is the InChIKey of (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is XIWYHXLDPYKQNT-OAJZEIPGSA-N. The full InChI is InChI=1S/C34H43F2NO4/c1-30-10-7-23(39)17-32(30)13-14-34(24(18-32)29(40)21-5-6-25(35)26(36)16-21)27(30)8-11-31(2)28(34)9-12-33(31,41)20-37-15-3-4-22(37)19-38/h5-6,13-14,16,18,22-23,27-28,38-39,41H,3-4,7-12,15,17,19-20H2,1-2H3/t22-,23?,27+,28+,30+,31-,32-,33+,34+/m0/s1.
What are the key properties of (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 567.72 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 6725107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).