1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one

C33H45F2NO4 — CID 167510252

IUPAC1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one
SMILESCO[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@@H]3[C@@H](CCC(=O)N4CCc5c4ccc(F)c5F)CC[C@@]132
InChIInChI=1S/C33H45F2NO4/c1-32-12-10-20(37)15-19(32)16-27(38)30-23-5-4-22-18(9-13-33(22,23)28(40-2)17-24(30)32)3-8-29(39)36-14-11-21-26(36)7-6-25(34)31(21)35/h6-7,18-20,22-24,27-28,30,37-38H,3-5,8-17H2,1-2H3/t18-,19-,20+,22+,23-,24-,27+,28-,30-,32-,33+/m0/s1
InChIKeyDLDJRDWEXTVVCG-JGAXJWTQSA-N
MW557.72 g/mol
LogP5.64
Rot. Bonds4

About 1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one

1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one (PubChem CID 167510252) has the molecular formula C33H45F2NO4 and a molecular weight of 557.72 g/mol. Its IUPAC name is 1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one.

Molecular Properties

Compound Name1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one
PubChem CID167510252
Molecular FormulaC33H45F2NO4
Molecular Weight557.72 g/mol
Exact Mass557.33
IUPAC Name1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one
SMILESCO[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@@H]3[C@@H](CCC(=O)N4CCc5c4ccc(F)c5F)CC[C@@]132
InChIInChI=1S/C33H45F2NO4/c1-32-12-10-20(37)15-19(32)16-27(38)30-23-5-4-22-18(9-13-33(22,23)28(40-2)17-24(30)32)3-8-29(39)36-14-11-21-26(36)7-6-25(34)31(21)35/h6-7,18-20,22-24,27-28,30,37-38H,3-5,8-17H2,1-2H3/t18-,19-,20+,22+,23-,24-,27+,28-,30-,32-,33+/m0/s1
InChIKeyDLDJRDWEXTVVCG-JGAXJWTQSA-N
XLogP5.64
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one with MolForge

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Related Compounds

3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)propan-1-one
CID 167510013
(1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol
CID 167510166
(1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol
CID 167510075
1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one
CID 167509893
(4R)-1-(7-fluoro-6-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 170260075
(4R)-1-(5,7-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 167510444
methyl 3-[(3R,5S,7S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 130196937
1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one
CID 167509717
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pentan-1-one
CID 167510328
(4R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 71692103
4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 75950149
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 13229461

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one?
The IUPAC name of 1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one (CID 167510252) is 1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one.
What is the SMILES notation for 1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one?
The canonical SMILES for 1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one is CO[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@@H]3[C@@H](CCC(=O)N4CCc5c4ccc(F)c5F)CC[C@@]132.
What is the InChIKey of 1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one?
The InChIKey is DLDJRDWEXTVVCG-JGAXJWTQSA-N. The full InChI is InChI=1S/C33H45F2NO4/c1-32-12-10-20(37)15-19(32)16-27(38)30-23-5-4-22-18(9-13-33(22,23)28(40-2)17-24(30)32)3-8-29(39)36-14-11-21-26(36)7-6-25(34)31(21)35/h6-7,18-20,22-24,27-28,30,37-38H,3-5,8-17H2,1-2H3/t18-,19-,20+,22+,23-,24-,27+,28-,30-,32-,33+/m0/s1.
What are the key properties of 1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one?
1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one has a molecular weight of 557.72 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one is sourced from PubChem (CID 167510252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).