tris[(13S,15R,17E)-4-bromo-17-hydroxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] phosphate

C75H87Br3N9O10PS3 — CID 121438588

IUPACtris[(13S,15R,17E)-4-bromo-17-hydroxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] phosphate
SMILESCc1cnc(NC(=O)CCC2C/C(=N\O)[C@@]3(C)CCC4c5ccc(OP(=O)(Oc6ccc7c(c6Br)CCC6C7CC[C@]7(C)/C(=N/O)CC(CCC(=O)Nc8ncc(C)s8)C67)Oc6ccc7c(c6Br)CCC6C7CC[C@]7(C)/C(=N/O)CC(CCC(=O)Nc8ncc(C)s8)C67)c(Br)c5CCC4C23)s1
InChIInChI=1S/C75H87Br3N9O10PS3/c1-37-34-79-70(99-37)82-61(88)22-7-40-31-58(85-91)73(4)28-25-46-43-16-19-55(67(76)52(43)13-10-49(46)64(40)73)95-98(94,96-56-20-17-44-47-26-29-74(5)59(86-92)32-41(65(74)50(47)11-14-53(44)68(56)77)8-23-62(89)83-71-80-35-38(2)100-71)97-57-21-18-45-48-27-30-75(6)60(87-93)33-42(66(75)51(48)12-15-54(45)69(57)78)9-24-63(90)84-72-81-36-39(3)101-72/h16-21,34-36,40-42,46-51,64-66,91-93H,7-15,22-33H2,1-6H3,(H,79,82,88)(H,80,83,89)(H,81,84,90)/b85-58+,86-59+,87-60+/t40?,41?,42?,46?,47?,48?,49?,50?,51?,64?,65?,66?,73-,74-,75-,98?/m1/s1
InChIKeyJNRBZYQZGUPVLZ-GBMSTDCUSA-N
MW1641.46 g/mol
LogP19.91
Rot. Bonds18

About tris[(13S,15R,17E)-4-bromo-17-hydroxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] phosphate

tris[(13S,15R,17E)-4-bromo-17-hydroxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] phosphate (PubChem CID 121438588) has the molecular formula C75H87Br3N9O10PS3 and a molecular weight of 1641.46 g/mol. Its IUPAC name is tris[(13S,15R,17E)-4-bromo-17-hydroxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] phosphate.

Molecular Properties

Compound Nametris[(13S,15R,17E)-4-bromo-17-hydroxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] phosphate
PubChem CID121438588
Molecular FormulaC75H87Br3N9O10PS3
Molecular Weight1641.46 g/mol
Exact Mass1637.30
IUPAC Nametris[(13S,15R,17E)-4-bromo-17-hydroxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] phosphate
SMILESCc1cnc(NC(=O)CCC2C/C(=N\O)[C@@]3(C)CCC4c5ccc(OP(=O)(Oc6ccc7c(c6Br)CCC6C7CC[C@]7(C)/C(=N/O)CC(CCC(=O)Nc8ncc(C)s8)C67)Oc6ccc7c(c6Br)CCC6C7CC[C@]7(C)/C(=N/O)CC(CCC(=O)Nc8ncc(C)s8)C67)c(Br)c5CCC4C23)s1
InChIInChI=1S/C75H87Br3N9O10PS3/c1-37-34-79-70(99-37)82-61(88)22-7-40-31-58(85-91)73(4)28-25-46-43-16-19-55(67(76)52(43)13-10-49(46)64(40)73)95-98(94,96-56-20-17-44-47-26-29-74(5)59(86-92)32-41(65(74)50(47)11-14-53(44)68(56)77)8-23-62(89)83-71-80-35-38(2)100-71)97-57-21-18-45-48-27-30-75(6)60(87-93)33-42(66(75)51(48)12-15-54(45)69(57)78)9-24-63(90)84-72-81-36-39(3)101-72/h16-21,34-36,40-42,46-51,64-66,91-93H,7-15,22-33H2,1-6H3,(H,79,82,88)(H,80,83,89)(H,81,84,90)/b85-58+,86-59+,87-60+/t40?,41?,42?,46?,47?,48?,49?,50?,51?,64?,65?,66?,73-,74-,75-,98?/m1/s1
InChIKeyJNRBZYQZGUPVLZ-GBMSTDCUSA-N
XLogP19.91
TPSA268.50 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001641.46
LogP ≤ 519.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris[(13S,15R,17E)-4-bromo-17-hydroxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris[(13S,15R,17E)-4-bromo-17-hydroxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] phosphate?
The IUPAC name of tris[(13S,15R,17E)-4-bromo-17-hydroxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] phosphate (CID 121438588) is tris[(13S,15R,17E)-4-bromo-17-hydroxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] phosphate.
What is the SMILES notation for tris[(13S,15R,17E)-4-bromo-17-hydroxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] phosphate?
The canonical SMILES for tris[(13S,15R,17E)-4-bromo-17-hydroxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] phosphate is Cc1cnc(NC(=O)CCC2C/C(=N\O)[C@@]3(C)CCC4c5ccc(OP(=O)(Oc6ccc7c(c6Br)CCC6C7CC[C@]7(C)/C(=N/O)CC(CCC(=O)Nc8ncc(C)s8)C67)Oc6ccc7c(c6Br)CCC6C7CC[C@]7(C)/C(=N/O)CC(CCC(=O)Nc8ncc(C)s8)C67)c(Br)c5CCC4C23)s1.
What is the InChIKey of tris[(13S,15R,17E)-4-bromo-17-hydroxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] phosphate?
The InChIKey is JNRBZYQZGUPVLZ-GBMSTDCUSA-N. The full InChI is InChI=1S/C75H87Br3N9O10PS3/c1-37-34-79-70(99-37)82-61(88)22-7-40-31-58(85-91)73(4)28-25-46-43-16-19-55(67(76)52(43)13-10-49(46)64(40)73)95-98(94,96-56-20-17-44-47-26-29-74(5)59(86-92)32-41(65(74)50(47)11-14-53(44)68(56)77)8-23-62(89)83-71-80-35-38(2)100-71)97-57-21-18-45-48-27-30-75(6)60(87-93)33-42(66(75)51(48)12-15-54(45)69(57)78)9-24-63(90)84-72-81-36-39(3)101-72/h16-21,34-36,40-42,46-51,64-66,91-93H,7-15,22-33H2,1-6H3,(H,79,82,88)(H,80,83,89)(H,81,84,90)/b85-58+,86-59+,87-60+/t40?,41?,42?,46?,47?,48?,49?,50?,51?,64?,65?,66?,73-,74-,75-,98?/m1/s1.
What are the key properties of tris[(13S,15R,17E)-4-bromo-17-hydroxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] phosphate?
tris[(13S,15R,17E)-4-bromo-17-hydroxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] phosphate has a molecular weight of 1641.46 g/mol, XLogP of 19.91, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(13S,15R,17E)-4-bromo-17-hydroxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] phosphate is sourced from PubChem (CID 121438588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).