2-chloro-N-(2-chloroethyl)-N-methylethanamine;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride

C39H60Cl3FN4O6 — CID 69170140

IUPAC2-chloro-N-(2-chloroethyl)-N-methylethanamine;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride
SMILESCN(CCCl)CCCl.CNNCc1ccc(C(=O)NC(C)C)cc1.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.Cl
InChIInChI=1S/C22H29FO5.C12H19N3O.C5H11Cl2N.ClH/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24;1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;1-8(4-2-6)5-3-7;/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;4-7,9,13-14H,8H2,1-3H3,(H,15,16);2-5H2,1H3;1H/t12-,15+,16+,17+,19+,20+,21+,22+;;;/m1.../s1
InChIKeySHDZFAWOBKQDOV-PYHPNWRESA-N
MW806.29 g/mol
LogP4.76
Rot. Bonds11

About 2-chloro-N-(2-chloroethyl)-N-methylethanamine;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride

2-chloro-N-(2-chloroethyl)-N-methylethanamine;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride (PubChem CID 69170140) has the molecular formula C39H60Cl3FN4O6 and a molecular weight of 806.29 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-N-methylethanamine;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)-N-methylethanamine;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride
PubChem CID69170140
Molecular FormulaC39H60Cl3FN4O6
Molecular Weight806.29 g/mol
Exact Mass804.36
IUPAC Name2-chloro-N-(2-chloroethyl)-N-methylethanamine;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride
SMILESCN(CCCl)CCCl.CNNCc1ccc(C(=O)NC(C)C)cc1.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.Cl
InChIInChI=1S/C22H29FO5.C12H19N3O.C5H11Cl2N.ClH/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24;1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;1-8(4-2-6)5-3-7;/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;4-7,9,13-14H,8H2,1-3H3,(H,15,16);2-5H2,1H3;1H/t12-,15+,16+,17+,19+,20+,21+,22+;;;/m1.../s1
InChIKeySHDZFAWOBKQDOV-PYHPNWRESA-N
XLogP4.76
TPSA151.23 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.29
LogP ≤ 54.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(2-chloroethyl)-N-methylethanamine;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride with MolForge

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Related Compounds

(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydrochloride
CID 71082506
(8R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 175434953
(8S,9R,10S,11R,13R,14R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918511
(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 21140858
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;propane
CID 90689368
acetic acid;(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70542684
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(chloromethyl)benzoate
CID 68908928
(8S,9S,10S,11R,13S,14S,16S,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 51432735
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;isothiocyanic acid
CID 175578797
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;pentane-1,5-diamine
CID 90456829
S-ethyl N,N-bis(2-methylpropyl)carbamothioate;(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 87256136
(8S,9R,10S,11S,13S,14R,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 7061349

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloroethyl)-N-methylethanamine;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride?
The IUPAC name of 2-chloro-N-(2-chloroethyl)-N-methylethanamine;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride (CID 69170140) is 2-chloro-N-(2-chloroethyl)-N-methylethanamine;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)-N-methylethanamine;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)-N-methylethanamine;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride is CN(CCCl)CCCl.CNNCc1ccc(C(=O)NC(C)C)cc1.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.Cl.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)-N-methylethanamine;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride?
The InChIKey is SHDZFAWOBKQDOV-PYHPNWRESA-N. The full InChI is InChI=1S/C22H29FO5.C12H19N3O.C5H11Cl2N.ClH/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24;1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;1-8(4-2-6)5-3-7;/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;4-7,9,13-14H,8H2,1-3H3,(H,15,16);2-5H2,1H3;1H/t12-,15+,16+,17+,19+,20+,21+,22+;;;/m1.../s1.
What are the key properties of 2-chloro-N-(2-chloroethyl)-N-methylethanamine;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride?
2-chloro-N-(2-chloroethyl)-N-methylethanamine;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride has a molecular weight of 806.29 g/mol, XLogP of 4.76, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)-N-methylethanamine;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 69170140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).