[(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

C43H77N3O3 — CID 170102185

IUPAC[(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC(=O)N(CCCN)CCCCCCCCN)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C43H77N3O3/c1-32(2)15-12-16-33(3)37-21-22-38-36-20-19-34-31-35(23-25-42(34,4)39(36)24-26-43(37,38)5)49-41(48)18-13-17-40(47)46(30-14-28-45)29-11-9-7-6-8-10-27-44/h19,32-33,35-39H,6-18,20-31,44-45H2,1-5H3/t33-,35+,36+,37-,38+,39?,42+,43-/m1/s1
InChIKeyZYTXNZCWKKUZMV-RHFCAXIQSA-N
MW684.11 g/mol
LogP9.59
Rot. Bonds21

About [(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

[(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 (PubChem CID 170102185) has the molecular formula C43H77N3O3 and a molecular weight of 684.11 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170102185
Molecular FormulaC43H77N3O3
Molecular Weight684.11 g/mol
Exact Mass683.60
IUPAC Name[(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC(=O)N(CCCN)CCCCCCCCN)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C43H77N3O3/c1-32(2)15-12-16-33(3)37-21-22-38-36-20-19-34-31-35(23-25-42(34,4)39(36)24-26-43(37,38)5)49-41(48)18-13-17-40(47)46(30-14-28-45)29-11-9-7-6-8-10-27-44/h19,32-33,35-39H,6-18,20-31,44-45H2,1-5H3/t33-,35+,36+,37-,38+,39?,42+,43-/m1/s1
InChIKeyZYTXNZCWKKUZMV-RHFCAXIQSA-N
XLogP9.59
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.11
LogP ≤ 59.59
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,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 with MolForge

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Related Compounds

[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] 5-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoate
CID 174055981
1-O-[(3S,8R,9R,10R,13R,14R,17S)-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-O-[(3S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
CID 124897766
[(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-amino-3-methylbutyl)-(8-amino-8-methylnonyl)amino]-4-oxobutanoate;dihydrochloride
CID 169146097
[(3S,8S,9S,10R,13R,14S,17R)-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] 2-[8-aminooctyl(2,6-diaminohexanoyl)amino]acetate
CID 174056010
4-O-[(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] 1-O-ethyl butanedioate
CID 71101831
[(3R,8S,9R,10R,13R,14R,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] dodecanoate
CID 125128063
[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] octadecanoate
CID 5013207
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
CID 99565405
[(3S,8R,9R,10R,13S,14R,17S)-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] tetradecanoate
CID 124897774
[(3R,8S,9S,10S,13S,14S)-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] hexanoate
CID 56846365
[(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] nonadecanoate
CID 14274981
[(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] nonanoate
CID 54423496

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC(=O)N(CCCN)CCCCCCCCN)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is ZYTXNZCWKKUZMV-RHFCAXIQSA-N. The full InChI is InChI=1S/C43H77N3O3/c1-32(2)15-12-16-33(3)37-21-22-38-36-20-19-34-31-35(23-25-42(34,4)39(36)24-26-43(37,38)5)49-41(48)18-13-17-40(47)46(30-14-28-45)29-11-9-7-6-8-10-27-44/h19,32-33,35-39H,6-18,20-31,44-45H2,1-5H3/t33-,35+,36+,37-,38+,39?,42+,43-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 684.11 g/mol, XLogP of 9.59, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170102185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).