[(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

C41H76N4O2 — CID 170189332

IUPAC[(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
SMILESCC[C@H](CCCC1CCC2C3CC=C4CC(OC(=O)N(CCCCNC(C)CCN)C(C)CCN)CCC4(C)C3CC[C@]12C)C(C)C
InChIInChI=1S/C41H76N4O2/c1-8-32(29(2)3)12-11-13-33-15-17-37-36-16-14-34-28-35(18-22-41(34,7)38(36)19-23-40(33,37)6)47-39(46)45(31(5)21-25-43)27-10-9-26-44-30(4)20-24-42/h14,29-33,35-38,44H,8-13,15-28,42-43H2,1-7H3/t30?,31?,32-,33?,35?,36?,37?,38?,40-,41?/m1/s1
InChIKeyCPYYXUPXYKCNKU-QYMRVKKMSA-N
MW657.08 g/mol
LogP9.07
Rot. Bonds18

About [(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

[(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 (PubChem CID 170189332) has the molecular formula C41H76N4O2 and a molecular weight of 657.08 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170189332
Molecular FormulaC41H76N4O2
Molecular Weight657.08 g/mol
Exact Mass656.60
IUPAC Name[(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
SMILESCC[C@H](CCCC1CCC2C3CC=C4CC(OC(=O)N(CCCCNC(C)CCN)C(C)CCN)CCC4(C)C3CC[C@]12C)C(C)C
InChIInChI=1S/C41H76N4O2/c1-8-32(29(2)3)12-11-13-33-15-17-37-36-16-14-34-28-35(18-22-41(34,7)38(36)19-23-40(33,37)6)47-39(46)45(31(5)21-25-43)27-10-9-26-44-30(4)20-24-42/h14,29-33,35-38,44H,8-13,15-28,42-43H2,1-7H3/t30?,31?,32-,33?,35?,36?,37?,38?,40-,41?/m1/s1
InChIKeyCPYYXUPXYKCNKU-QYMRVKKMSA-N
XLogP9.07
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.08
LogP ≤ 59.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[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
[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
[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
[(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-(3-aminopentyl)-N-[4-(3-aminopentylamino)butyl]carbamate
CID 169146221
[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-bromobutanoate
CID 124898627
[(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
[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromohexanoate
CID 124901090
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,10R,13R,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] 6-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]hept-6-enoate
CID 169146427
[(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[2-(3-aminocyclobutyl)ethyl]carbamate
CID 169146301

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](CCCC1CCC2C3CC=C4CC(OC(=O)N(CCCCNC(C)CCN)C(C)CCN)CCC4(C)C3CC[C@]12C)C(C)C.
What is the InChIKey of [(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?
The InChIKey is CPYYXUPXYKCNKU-QYMRVKKMSA-N. The full InChI is InChI=1S/C41H76N4O2/c1-8-32(29(2)3)12-11-13-33-15-17-37-36-16-14-34-28-35(18-22-41(34,7)38(36)19-23-40(33,37)6)47-39(46)45(31(5)21-25-43)27-10-9-26-44-30(4)20-24-42/h14,29-33,35-38,44H,8-13,15-28,42-43H2,1-7H3/t30?,31?,32-,33?,35?,36?,37?,38?,40-,41?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 657.08 g/mol, XLogP of 9.07, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170189332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).