[(13S,15R,17E)-2,4-dibromo-17-methoxyimino-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] dihydrogen phosphate

C26H32Br2N3O6PS — CID 121438575

IUPAC[(13S,15R,17E)-2,4-dibromo-17-methoxyimino-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] dihydrogen phosphate
SMILESCO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4c(cc(Br)c(OP(=O)(O)O)c4Br)C3CC[C@]12C
InChIInChI=1S/C26H32Br2N3O6PS/c1-13-12-29-25(39-13)30-21(32)7-4-14-10-20(31-36-3)26(2)9-8-15-16(22(14)26)5-6-17-18(15)11-19(27)24(23(17)28)37-38(33,34)35/h11-12,14-16,22H,4-10H2,1-3H3,(H,29,30,32)(H2,33,34,35)/b31-20+/t14?,15?,16?,22?,26-/m1/s1
InChIKeyFKKOOVWPLRTDHG-VFTKEFFZSA-N
MW705.41 g/mol
LogP6.95
Rot. Bonds7

About [(13S,15R,17E)-2,4-dibromo-17-methoxyimino-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] dihydrogen phosphate

[(13S,15R,17E)-2,4-dibromo-17-methoxyimino-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] dihydrogen phosphate (PubChem CID 121438575) has the molecular formula C26H32Br2N3O6PS and a molecular weight of 705.41 g/mol. Its IUPAC name is [(13S,15R,17E)-2,4-dibromo-17-methoxyimino-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] dihydrogen phosphate.

Molecular Properties

Compound Name[(13S,15R,17E)-2,4-dibromo-17-methoxyimino-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] dihydrogen phosphate
PubChem CID121438575
Molecular FormulaC26H32Br2N3O6PS
Molecular Weight705.41 g/mol
Exact Mass703.01
IUPAC Name[(13S,15R,17E)-2,4-dibromo-17-methoxyimino-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] dihydrogen phosphate
SMILESCO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4c(cc(Br)c(OP(=O)(O)O)c4Br)C3CC[C@]12C
InChIInChI=1S/C26H32Br2N3O6PS/c1-13-12-29-25(39-13)30-21(32)7-4-14-10-20(31-36-3)26(2)9-8-15-16(22(14)26)5-6-17-18(15)11-19(27)24(23(17)28)37-38(33,34)35/h11-12,14-16,22H,4-10H2,1-3H3,(H,29,30,32)(H2,33,34,35)/b31-20+/t14?,15?,16?,22?,26-/m1/s1
InChIKeyFKKOOVWPLRTDHG-VFTKEFFZSA-N
XLogP6.95
TPSA130.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.41
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(13S,15R,17E)-2,4-dibromo-17-methoxyimino-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] dihydrogen phosphate with MolForge

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Related Compounds

3-[(17E)-4-bromo-3-hydroxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 130316015
2-[(13S,15R,17Z)-2,4-dibromo-17-methoxyimino-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]-2-(dimethylamino)acetic acid;hydrochloride
CID 121438579
3-[(17E)-3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 144765071
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
3-[(13S,15R,17E)-4-chloro-3-hydroxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 87055249
3-[(13S,15R,17E)-3-hydroxy-2-iodo-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 87055082
3-[(17E)-2-fluoro-3-hydroxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 130316040
3-[(17E)-2-chloro-3-hydroxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 130315930
[(13S,15R,17E)-2-iodo-17-methoxyimino-4,13-dimethyl-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] 2-(dimethylamino)acetate
CID 172989240
3-[(17E)-17-methoxyimino-18-methyl-6-oxa-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 130316006
3-[(15R,17E,18S)-17-methoxyimino-18-methyl-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 87055826
2-[[(13S,15R,17E)-2-tert-butyl-17-methoxyimino-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]-methylamino]acetic acid
CID 138469416

Frequently Asked Questions

What is the IUPAC name of [(13S,15R,17E)-2,4-dibromo-17-methoxyimino-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] dihydrogen phosphate?
The IUPAC name of [(13S,15R,17E)-2,4-dibromo-17-methoxyimino-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] dihydrogen phosphate (CID 121438575) is [(13S,15R,17E)-2,4-dibromo-17-methoxyimino-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] dihydrogen phosphate.
What is the SMILES notation for [(13S,15R,17E)-2,4-dibromo-17-methoxyimino-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] dihydrogen phosphate?
The canonical SMILES for [(13S,15R,17E)-2,4-dibromo-17-methoxyimino-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] dihydrogen phosphate is CO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4c(cc(Br)c(OP(=O)(O)O)c4Br)C3CC[C@]12C.
What is the InChIKey of [(13S,15R,17E)-2,4-dibromo-17-methoxyimino-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] dihydrogen phosphate?
The InChIKey is FKKOOVWPLRTDHG-VFTKEFFZSA-N. The full InChI is InChI=1S/C26H32Br2N3O6PS/c1-13-12-29-25(39-13)30-21(32)7-4-14-10-20(31-36-3)26(2)9-8-15-16(22(14)26)5-6-17-18(15)11-19(27)24(23(17)28)37-38(33,34)35/h11-12,14-16,22H,4-10H2,1-3H3,(H,29,30,32)(H2,33,34,35)/b31-20+/t14?,15?,16?,22?,26-/m1/s1.
What are the key properties of [(13S,15R,17E)-2,4-dibromo-17-methoxyimino-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] dihydrogen phosphate?
[(13S,15R,17E)-2,4-dibromo-17-methoxyimino-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] dihydrogen phosphate has a molecular weight of 705.41 g/mol, XLogP of 6.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,15R,17E)-2,4-dibromo-17-methoxyimino-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] dihydrogen phosphate is sourced from PubChem (CID 121438575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).