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

C32H45FN2O4 — CID 167510013

IUPAC3-[(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
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)N4CCc5cc(F)cnc54)CC[C@@]132
InChIInChI=1S/C32H45FN2O4/c1-31-10-8-22(36)14-20(31)15-26(37)29-24-5-4-23-18(7-11-32(23,24)27(39-2)16-25(29)31)3-6-28(38)35-12-9-19-13-21(33)17-34-30(19)35/h13,17-18,20,22-27,29,36-37H,3-12,14-16H2,1-2H3/t18-,20-,22+,23+,24-,25-,26+,27-,29-,31-,32+/m0/s1
InChIKeyZFHYGPHZRXNXOZ-IIAKTJFHSA-N
MW540.72 g/mol
LogP4.90
Rot. Bonds4

About 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

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 (PubChem CID 167510013) has the molecular formula C32H45FN2O4 and a molecular weight of 540.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID167510013
Molecular FormulaC32H45FN2O4
Molecular Weight540.72 g/mol
Exact Mass540.34
IUPAC Name3-[(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
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)N4CCc5cc(F)cnc54)CC[C@@]132
InChIInChI=1S/C32H45FN2O4/c1-31-10-8-22(36)14-20(31)15-26(37)29-24-5-4-23-18(7-11-32(23,24)27(39-2)16-25(29)31)3-6-28(38)35-12-9-19-13-21(33)17-34-30(19)35/h13,17-18,20,22-27,29,36-37H,3-12,14-16H2,1-2H3/t18-,20-,22+,23+,24-,25-,26+,27-,29-,31-,32+/m0/s1
InChIKeyZFHYGPHZRXNXOZ-IIAKTJFHSA-N
XLogP4.90
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.72
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
(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
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
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
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
(3R,5R,7S,8R,9S,10S,13S,14S,16R,17S)-10,13-dimethyl-16-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 57386176
(3R,5S,7R,8R,10S,12S,13R,14S,17R)-12-methoxy-10,13-dimethyl-17-[(3R)-1-quinazolin-2-ylpentan-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 167510414
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)N4CCc5cc(F)cnc54)CC[C@@]132.
What is the InChIKey of 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?
The InChIKey is ZFHYGPHZRXNXOZ-IIAKTJFHSA-N. The full InChI is InChI=1S/C32H45FN2O4/c1-31-10-8-22(36)14-20(31)15-26(37)29-24-5-4-23-18(7-11-32(23,24)27(39-2)16-25(29)31)3-6-28(38)35-12-9-19-13-21(33)17-34-30(19)35/h13,17-18,20,22-27,29,36-37H,3-12,14-16H2,1-2H3/t18-,20-,22+,23+,24-,25-,26+,27-,29-,31-,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 540.72 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167510013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).