[17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate

C53H96N4O6 — CID 170109033

IUPAC[17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
SMILESCC[C@H](CCCC1CCC2C3CC=C4CC(OC(=O)N(CCCCNCCC(C)(C)NC(=O)OC(C)(C)C)CCC(C)(C)NC(=O)OC(C)(C)C)CCC4(C)C3CCC12C)C(C)C
InChIInChI=1S/C53H96N4O6/c1-16-38(37(2)3)20-19-21-39-23-25-43-42-24-22-40-36-41(26-28-53(40,15)44(42)27-29-52(39,43)14)61-47(60)57(35-31-51(12,13)56-46(59)63-49(7,8)9)34-18-17-32-54-33-30-50(10,11)55-45(58)62-48(4,5)6/h22,37-39,41-44,54H,16-21,23-36H2,1-15H3,(H,55,58)(H,56,59)/t38-,39?,41?,42?,43?,44?,52?,53?/m1/s1
InChIKeyBJDKJYNZTRMYPC-FQNRFLFLSA-N
MW885.37 g/mol
LogP12.98
Rot. Bonds20

About [17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate

[17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate (PubChem CID 170109033) has the molecular formula C53H96N4O6 and a molecular weight of 885.37 g/mol. Its IUPAC name is [17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate.

Molecular Properties

Compound Name[17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
PubChem CID170109033
Molecular FormulaC53H96N4O6
Molecular Weight885.37 g/mol
Exact Mass884.73
IUPAC Name[17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
SMILESCC[C@H](CCCC1CCC2C3CC=C4CC(OC(=O)N(CCCCNCCC(C)(C)NC(=O)OC(C)(C)C)CCC(C)(C)NC(=O)OC(C)(C)C)CCC4(C)C3CCC12C)C(C)C
InChIInChI=1S/C53H96N4O6/c1-16-38(37(2)3)20-19-21-39-23-25-43-42-24-22-40-36-41(26-28-53(40,15)44(42)27-29-52(39,43)14)61-47(60)57(35-31-51(12,13)56-46(59)63-49(7,8)9)34-18-17-32-54-33-30-50(10,11)55-45(58)62-48(4,5)6/h22,37-39,41-44,54H,16-21,23-36H2,1-15H3,(H,55,58)(H,56,59)/t38-,39?,41?,42?,43?,44?,52?,53?/m1/s1
InChIKeyBJDKJYNZTRMYPC-FQNRFLFLSA-N
XLogP12.98
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.37
LogP ≤ 512.98
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 [17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate with MolForge

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Related Compounds

[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(1-methylcyclopropyl)ethyl]-N-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethylamino]butyl]carbamate
CID 170109446
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-butyl-N-[5-(propylamino)pentyl]carbamate
CID 158399363
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-aminopentyl)-N-[4-(3-aminopentylamino)butyl]carbamate
CID 169146221
[(3S,8S,9S,10R,13R,14S,17S)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate
CID 166838093
[(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
[(13R)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(4-aminobutan-2-yl)-N-[4-(4-aminobutan-2-ylamino)butyl]carbamate
CID 170189332
[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-(dimethylamino)ethoxy]ethyl]carbamate
CID 169146324
N-(3-amino-3-methylbutyl)-N-(8-amino-8-methylnonyl)-3-[[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanamide
CID 170112300
tert-butyl N-[1-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-2-methylpropan-2-yl]carbamate
CID 169146347
3-[10-azaniumyldecyl-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]propylazanium
CID 176836455
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(6-aminohexyl)carbamate;dihydrochloride
CID 169146464
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(6-aminohexyl)carbamate;ethane
CID 169146317

Frequently Asked Questions

What is the IUPAC name of [17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate?
The IUPAC name of [17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate (CID 170109033) is [17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate.
What is the SMILES notation for [17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate?
The canonical SMILES for [17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate is CC[C@H](CCCC1CCC2C3CC=C4CC(OC(=O)N(CCCCNCCC(C)(C)NC(=O)OC(C)(C)C)CCC(C)(C)NC(=O)OC(C)(C)C)CCC4(C)C3CCC12C)C(C)C.
What is the InChIKey of [17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate?
The InChIKey is BJDKJYNZTRMYPC-FQNRFLFLSA-N. The full InChI is InChI=1S/C53H96N4O6/c1-16-38(37(2)3)20-19-21-39-23-25-43-42-24-22-40-36-41(26-28-53(40,15)44(42)27-29-52(39,43)14)61-47(60)57(35-31-51(12,13)56-46(59)63-49(7,8)9)34-18-17-32-54-33-30-50(10,11)55-45(58)62-48(4,5)6/h22,37-39,41-44,54H,16-21,23-36H2,1-15H3,(H,55,58)(H,56,59)/t38-,39?,41?,42?,43?,44?,52?,53?/m1/s1.
What are the key properties of [17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate?
[17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate has a molecular weight of 885.37 g/mol, XLogP of 12.98, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate is sourced from PubChem (CID 170109033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).