[(3S,8S,9S,10R,13R,14S,17S)-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] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate

C43H73N3O3 — CID 170112902

IUPAC[(3S,8S,9S,10R,13R,14S,17S)-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] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate
SMILESCC(C)CCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC(=O)N(CCC5CC(N)C5)CCC5CC(N)C5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C43H73N3O3/c1-29(2)8-5-6-9-32-13-15-38-37-14-12-33-28-36(16-20-43(33,4)39(37)17-21-42(32,38)3)49-41(48)11-7-10-40(47)46(22-18-30-24-34(44)25-30)23-19-31-26-35(45)27-31/h12,29-32,34-39H,5-11,13-28,44-45H2,1-4H3/t30?,31?,32-,34?,35?,36-,37-,38-,39-,42+,43-/m0/s1
InChIKeyJETWHQBNPIIXKD-HFCXJQHXSA-N
MW680.07 g/mol
LogP8.95
Rot. Bonds16

About [(3S,8S,9S,10R,13R,14S,17S)-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] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate

[(3S,8S,9S,10R,13R,14S,17S)-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] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate (PubChem CID 170112902) has the molecular formula C43H73N3O3 and a molecular weight of 680.07 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17S)-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] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13R,14S,17S)-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] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate
PubChem CID170112902
Molecular FormulaC43H73N3O3
Molecular Weight680.07 g/mol
Exact Mass679.57
IUPAC Name[(3S,8S,9S,10R,13R,14S,17S)-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] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate
SMILESCC(C)CCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC(=O)N(CCC5CC(N)C5)CCC5CC(N)C5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C43H73N3O3/c1-29(2)8-5-6-9-32-13-15-38-37-14-12-33-28-36(16-20-43(33,4)39(37)17-21-42(32,38)3)49-41(48)11-7-10-40(47)46(22-18-30-24-34(44)25-30)23-19-31-26-35(45)27-31/h12,29-32,34-39H,5-11,13-28,44-45H2,1-4H3/t30?,31?,32-,34?,35?,36-,37-,38-,39-,42+,43-/m0/s1
InChIKeyJETWHQBNPIIXKD-HFCXJQHXSA-N
XLogP8.95
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.07
LogP ≤ 58.95
H-Bond Donors ≤ 52
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 [(3S,8S,9S,10R,13R,14S,17S)-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] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate 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] pentanoate
CID 144759363
[(8S,10R,13R,17S)-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] 4-iodobutanoate
CID 138552038
[(8S,10R,13R,17S)-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] 2-(dimethylamino)acetate;ethane
CID 144695111
4-[[(3S,8S,9S,10R,13R,14S,17S)-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]oxy]-4-oxobutanoic acid
CID 154573637
[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] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate
CID 170111322
[(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] 5-[8-aminooctyl(3-aminopropyl)amino]-5-oxopentanoate
CID 170102185
[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,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate
CID 124905867
(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) tridecanoate
CID 3413887
[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] 2-(2-oxoethyldisulfanyl)acetate
CID 170107177
3-[[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]oxy]propanoic acid
CID 142431942
(3S,8S,10R,13R,17S)-3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 130281165

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,17S)-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] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate?
The IUPAC name of [(3S,8S,9S,10R,13R,14S,17S)-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] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate (CID 170112902) is [(3S,8S,9S,10R,13R,14S,17S)-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] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate.
What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17S)-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] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate?
The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17S)-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] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate is CC(C)CCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC(=O)N(CCC5CC(N)C5)CCC5CC(N)C5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17S)-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] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate?
The InChIKey is JETWHQBNPIIXKD-HFCXJQHXSA-N. The full InChI is InChI=1S/C43H73N3O3/c1-29(2)8-5-6-9-32-13-15-38-37-14-12-33-28-36(16-20-43(33,4)39(37)17-21-42(32,38)3)49-41(48)11-7-10-40(47)46(22-18-30-24-34(44)25-30)23-19-31-26-35(45)27-31/h12,29-32,34-39H,5-11,13-28,44-45H2,1-4H3/t30?,31?,32-,34?,35?,36-,37-,38-,39-,42+,43-/m0/s1.
What are the key properties of [(3S,8S,9S,10R,13R,14S,17S)-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] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate?
[(3S,8S,9S,10R,13R,14S,17S)-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] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate has a molecular weight of 680.07 g/mol, XLogP of 8.95, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13R,14S,17S)-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] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate is sourced from PubChem (CID 170112902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).