[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]-N-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C49H87FN4O6 — CID 170108535

IUPAC[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]-N-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)CCC[C@@H](C)C1CCC2C3CC=C4CC(OC(=O)N(CCCCNCC(F)CNC(=O)OC(C)(C)C)CC(C)CNC(=O)OC(C)(C)C)CCC4(C)C3CCC21C
InChIInChI=1S/C49H87FN4O6/c1-33(2)16-15-17-35(4)40-20-21-41-39-19-18-36-28-38(22-24-48(36,11)42(39)23-25-49(40,41)12)58-45(57)54(32-34(3)29-52-43(55)59-46(5,6)7)27-14-13-26-51-30-37(50)31-53-44(56)60-47(8,9)10/h18,33-35,37-42,51H,13-17,19-32H2,1-12H3,(H,52,55)(H,53,56)/t34?,35-,37?,38?,39?,40?,41?,42?,48?,49?/m1/s1
InChIKeyBFMWUILVYDUEIA-MZHIHYSTSA-N
MW847.25 g/mol
LogP11.23
Rot. Bonds19

About [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]-N-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]-N-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 170108535) has the molecular formula C49H87FN4O6 and a molecular weight of 847.25 g/mol. Its IUPAC name is [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]-N-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Name[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]-N-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID170108535
Molecular FormulaC49H87FN4O6
Molecular Weight847.25 g/mol
Exact Mass846.66
IUPAC Name[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]-N-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)CCC[C@@H](C)C1CCC2C3CC=C4CC(OC(=O)N(CCCCNCC(F)CNC(=O)OC(C)(C)C)CC(C)CNC(=O)OC(C)(C)C)CCC4(C)C3CCC21C
InChIInChI=1S/C49H87FN4O6/c1-33(2)16-15-17-35(4)40-20-21-41-39-19-18-36-28-38(22-24-48(36,11)42(39)23-25-49(40,41)12)58-45(57)54(32-34(3)29-52-43(55)59-46(5,6)7)27-14-13-26-51-30-37(50)31-53-44(56)60-47(8,9)10/h18,33-35,37-42,51H,13-17,19-32H2,1-12H3,(H,52,55)(H,53,56)/t34?,35-,37?,38?,39?,40?,41?,42?,48?,49?/m1/s1
InChIKeyBFMWUILVYDUEIA-MZHIHYSTSA-N
XLogP11.23
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.25
LogP ≤ 511.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]-N-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate with MolForge

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Related Compounds

[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]carbamate
CID 163302380
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[(3-amino-2,2-difluoropropyl)amino]butyl]-N-(3-amino-2,2-dimethylpropyl)carbamate
CID 169146423
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis[4-(diaminomethylamino)butyl]carbamate
CID 121400705
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-aminobutyl)-N-[4-(3-aminobutylamino)butyl]carbamate;trihydrochloride
CID 169146093
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate
CID 169146333
[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[8-(dimethylamino)octyl]-N-[3-(dimethylamino)propyl]carbamate
CID 170101850
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]amino]-4-oxobutanoate
CID 169146441
tert-butyl N-[2-[2-[2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 102276530
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-ethylcarbamate
CID 155049096
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(4-aminobutylamino)-2-oxoethyl]-N-[6-(tetradecanoylamino)hexyl]carbamate
CID 54762779
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(4-aminobutylamino)-2-oxoethyl]-N-[6-(undecanoylamino)hexyl]carbamate
CID 54762723
3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
CID 58391301

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]-N-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]-N-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 170108535) is [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]-N-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]-N-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]-N-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is CC(C)CCC[C@@H](C)C1CCC2C3CC=C4CC(OC(=O)N(CCCCNCC(F)CNC(=O)OC(C)(C)C)CC(C)CNC(=O)OC(C)(C)C)CCC4(C)C3CCC21C.
What is the InChIKey of [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]-N-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is BFMWUILVYDUEIA-MZHIHYSTSA-N. The full InChI is InChI=1S/C49H87FN4O6/c1-33(2)16-15-17-35(4)40-20-21-41-39-19-18-36-28-38(22-24-48(36,11)42(39)23-25-49(40,41)12)58-45(57)54(32-34(3)29-52-43(55)59-46(5,6)7)27-14-13-26-51-30-37(50)31-53-44(56)60-47(8,9)10/h18,33-35,37-42,51H,13-17,19-32H2,1-12H3,(H,52,55)(H,53,56)/t34?,35-,37?,38?,39?,40?,41?,42?,48?,49?/m1/s1.
What are the key properties of [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]-N-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]-N-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 847.25 g/mol, XLogP of 11.23, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]-N-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 170108535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).