(8R,9S,13S,14S,17S)-17-[5-[(3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C38H50BrN7O2 — CID 147658865

IUPAC(8R,9S,13S,14S,17S)-17-[5-[(3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCN(CCCCCO[C@H]5CC[C@H]6[C@@H]7CCc8cc(O)ccc8[C@H]7CC[C@]56C)C4)nc23)cn1
InChIInChI=1S/C38H50BrN7O2/c1-38-15-14-29-28-11-9-27(47)19-24(28)8-10-30(29)32(38)12-13-33(38)48-18-5-3-4-16-45-17-6-7-25(23-45)35-34(39)36(40)46-37(43-35)31(21-42-46)26-20-41-44(2)22-26/h9,11,19-22,25,29-30,32-33,47H,3-8,10,12-18,23,40H2,1-2H3/t25-,29-,30-,32+,33+,38+/m1/s1
InChIKeyGKYIDAMDWHONAF-UTHWMTSQSA-N
MW716.77 g/mol
LogP7.47
Rot. Bonds9

About (8R,9S,13S,14S,17S)-17-[5-[(3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(8R,9S,13S,14S,17S)-17-[5-[(3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 147658865) has the molecular formula C38H50BrN7O2 and a molecular weight of 716.77 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-17-[5-[(3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-17-[5-[(3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID147658865
Molecular FormulaC38H50BrN7O2
Molecular Weight716.77 g/mol
Exact Mass715.32
IUPAC Name(8R,9S,13S,14S,17S)-17-[5-[(3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCN(CCCCCO[C@H]5CC[C@H]6[C@@H]7CCc8cc(O)ccc8[C@H]7CC[C@]56C)C4)nc23)cn1
InChIInChI=1S/C38H50BrN7O2/c1-38-15-14-29-28-11-9-27(47)19-24(28)8-10-30(29)32(38)12-13-33(38)48-18-5-3-4-16-45-17-6-7-25(23-45)35-34(39)36(40)46-37(43-35)31(21-42-46)26-20-41-44(2)22-26/h9,11,19-22,25,29-30,32-33,47H,3-8,10,12-18,23,40H2,1-2H3/t25-,29-,30-,32+,33+,38+/m1/s1
InChIKeyGKYIDAMDWHONAF-UTHWMTSQSA-N
XLogP7.47
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.77
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S,17S)-17-[5-[(3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-17-[5-[(3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8R,9S,13S,14S,17S)-17-[5-[(3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 147658865) is (8R,9S,13S,14S,17S)-17-[5-[(3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-17-[5-[(3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8R,9S,13S,14S,17S)-17-[5-[(3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCN(CCCCCO[C@H]5CC[C@H]6[C@@H]7CCc8cc(O)ccc8[C@H]7CC[C@]56C)C4)nc23)cn1.
What is the InChIKey of (8R,9S,13S,14S,17S)-17-[5-[(3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is GKYIDAMDWHONAF-UTHWMTSQSA-N. The full InChI is InChI=1S/C38H50BrN7O2/c1-38-15-14-29-28-11-9-27(47)19-24(28)8-10-30(29)32(38)12-13-33(38)48-18-5-3-4-16-45-17-6-7-25(23-45)35-34(39)36(40)46-37(43-35)31(21-42-46)26-20-41-44(2)22-26/h9,11,19-22,25,29-30,32-33,47H,3-8,10,12-18,23,40H2,1-2H3/t25-,29-,30-,32+,33+,38+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-17-[5-[(3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(8R,9S,13S,14S,17S)-17-[5-[(3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 716.77 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-17-[5-[(3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 147658865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).