[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate;[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-(2,2,2-trichloroacetyl)carbamate

C56H65Cl3N2O9 — CID 159829364

IUPAC[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate;[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-(2,2,2-trichloroacetyl)carbamate
SMILESCOc1cc2c(cc1OCc1ccccc1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(=O)NC(=O)C(Cl)(Cl)Cl.COc1cc2c(cc1OCc1ccccc1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(N)=O
InChIInChI=1S/C29H32Cl3NO5.C27H33NO4/c1-28-13-12-19-20(22(28)10-11-25(28)38-27(35)33-26(34)29(30,31)32)9-8-18-14-24(23(36-2)15-21(18)19)37-16-17-6-4-3-5-7-17;1-27-13-12-19-20(22(27)10-11-25(27)32-26(28)29)9-8-18-14-24(23(30-2)15-21(18)19)31-16-17-6-4-3-5-7-17/h3-7,14-15,19-20,22,25H,8-13,16H2,1-2H3,(H,33,34,35);3-7,14-15,19-20,22,25H,8-13,16H2,1-2H3,(H2,28,29)/t19?,20?,22?,25-,28-;19?,20?,22?,25-,27-/m00/s1
InChIKeyNNGLNUFDZQTZOH-KZHXJCLWSA-N
MW1016.50 g/mol
LogP12.72
Rot. Bonds10

About [(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate;[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-(2,2,2-trichloroacetyl)carbamate

[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate;[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-(2,2,2-trichloroacetyl)carbamate (PubChem CID 159829364) has the molecular formula C56H65Cl3N2O9 and a molecular weight of 1016.50 g/mol. Its IUPAC name is [(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate;[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-(2,2,2-trichloroacetyl)carbamate.

Molecular Properties

Compound Name[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate;[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-(2,2,2-trichloroacetyl)carbamate
PubChem CID159829364
Molecular FormulaC56H65Cl3N2O9
Molecular Weight1016.50 g/mol
Exact Mass1014.38
IUPAC Name[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate;[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-(2,2,2-trichloroacetyl)carbamate
SMILESCOc1cc2c(cc1OCc1ccccc1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(=O)NC(=O)C(Cl)(Cl)Cl.COc1cc2c(cc1OCc1ccccc1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(N)=O
InChIInChI=1S/C29H32Cl3NO5.C27H33NO4/c1-28-13-12-19-20(22(28)10-11-25(28)38-27(35)33-26(34)29(30,31)32)9-8-18-14-24(23(36-2)15-21(18)19)37-16-17-6-4-3-5-7-17;1-27-13-12-19-20(22(27)10-11-25(27)32-26(28)29)9-8-18-14-24(23(30-2)15-21(18)19)31-16-17-6-4-3-5-7-17/h3-7,14-15,19-20,22,25H,8-13,16H2,1-2H3,(H,33,34,35);3-7,14-15,19-20,22,25H,8-13,16H2,1-2H3,(H2,28,29)/t19?,20?,22?,25-,28-;19?,20?,22?,25-,27-/m00/s1
InChIKeyNNGLNUFDZQTZOH-KZHXJCLWSA-N
XLogP12.72
TPSA144.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.50
LogP ≤ 512.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate;[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-(2,2,2-trichloroacetyl)carbamate with MolForge

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Related Compounds

[(13S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate
CID 71167177
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-2-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15291542
[(13S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate
CID 71167183
(8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 66858518
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70654736
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(13S,17S)-17-acetyloxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]oxan-2-yl]methyl acetate
CID 22852762
(13S,17R)-17-benzylperoxy-2-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 58741298
[(8S,9R,13S,14R,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate
CID 3246103
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate
CID 4079593
ethane;1-(2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 143202913
(13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(dimethylamino)acetate
CID 123736879
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 11284004

Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate;[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-(2,2,2-trichloroacetyl)carbamate?
The IUPAC name of [(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate;[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-(2,2,2-trichloroacetyl)carbamate (CID 159829364) is [(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate;[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-(2,2,2-trichloroacetyl)carbamate.
What is the SMILES notation for [(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate;[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-(2,2,2-trichloroacetyl)carbamate?
The canonical SMILES for [(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate;[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-(2,2,2-trichloroacetyl)carbamate is COc1cc2c(cc1OCc1ccccc1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(=O)NC(=O)C(Cl)(Cl)Cl.COc1cc2c(cc1OCc1ccccc1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(N)=O.
What is the InChIKey of [(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate;[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-(2,2,2-trichloroacetyl)carbamate?
The InChIKey is NNGLNUFDZQTZOH-KZHXJCLWSA-N. The full InChI is InChI=1S/C29H32Cl3NO5.C27H33NO4/c1-28-13-12-19-20(22(28)10-11-25(28)38-27(35)33-26(34)29(30,31)32)9-8-18-14-24(23(36-2)15-21(18)19)37-16-17-6-4-3-5-7-17;1-27-13-12-19-20(22(27)10-11-25(27)32-26(28)29)9-8-18-14-24(23(30-2)15-21(18)19)31-16-17-6-4-3-5-7-17/h3-7,14-15,19-20,22,25H,8-13,16H2,1-2H3,(H,33,34,35);3-7,14-15,19-20,22,25H,8-13,16H2,1-2H3,(H2,28,29)/t19?,20?,22?,25-,28-;19?,20?,22?,25-,27-/m00/s1.
What are the key properties of [(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate;[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-(2,2,2-trichloroacetyl)carbamate?
[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate;[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-(2,2,2-trichloroacetyl)carbamate has a molecular weight of 1016.50 g/mol, XLogP of 12.72, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate;[(13S,17S)-2-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-(2,2,2-trichloroacetyl)carbamate is sourced from PubChem (CID 159829364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).