[6-[(8S)-5-[3-(4-aminobutylamino)propylamino]-4,4-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-methylhexan-3-yl] hydrogen sulfate;ethane

C37H73N3O7S — CID 154687491

IUPAC[6-[(8S)-5-[3-(4-aminobutylamino)propylamino]-4,4-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-methylhexan-3-yl] hydrogen sulfate;ethane
SMILESCC.CC.CC(C)C(CCCC1CCC2C3CC[C@@]45OC4C(NCCCNCCCCN)C(O)(O)CC5(C)C3CCC12C)OS(=O)(=O)O
InChIInChI=1S/C33H61N3O7S.2C2H6/c1-22(2)27(43-44(39,40)41)10-7-9-23-11-12-25-24-13-16-32-29(42-32)28(36-20-8-19-35-18-6-5-17-34)33(37,38)21-31(32,4)26(24)14-15-30(23,25)3;2*1-2/h22-29,35-38H,5-21,34H2,1-4H3,(H,39,40,41);2*1-2H3/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32-;;/m1../s1
InChIKeyNLJPNTJGJSWOJM-OWMZYODCSA-N
MW704.07 g/mol
LogP5.81
Rot. Bonds16

About [6-[(8S)-5-[3-(4-aminobutylamino)propylamino]-4,4-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-methylhexan-3-yl] hydrogen sulfate;ethane

[6-[(8S)-5-[3-(4-aminobutylamino)propylamino]-4,4-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-methylhexan-3-yl] hydrogen sulfate;ethane (PubChem CID 154687491) has the molecular formula C37H73N3O7S and a molecular weight of 704.07 g/mol. Its IUPAC name is [6-[(8S)-5-[3-(4-aminobutylamino)propylamino]-4,4-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-methylhexan-3-yl] hydrogen sulfate;ethane.

Molecular Properties

Compound Name[6-[(8S)-5-[3-(4-aminobutylamino)propylamino]-4,4-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-methylhexan-3-yl] hydrogen sulfate;ethane
PubChem CID154687491
Molecular FormulaC37H73N3O7S
Molecular Weight704.07 g/mol
Exact Mass703.52
IUPAC Name[6-[(8S)-5-[3-(4-aminobutylamino)propylamino]-4,4-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-methylhexan-3-yl] hydrogen sulfate;ethane
SMILESCC.CC.CC(C)C(CCCC1CCC2C3CC[C@@]45OC4C(NCCCNCCCCN)C(O)(O)CC5(C)C3CCC12C)OS(=O)(=O)O
InChIInChI=1S/C33H61N3O7S.2C2H6/c1-22(2)27(43-44(39,40)41)10-7-9-23-11-12-25-24-13-16-32-29(42-32)28(36-20-8-19-35-18-6-5-17-34)33(37,38)21-31(32,4)26(24)14-15-30(23,25)3;2*1-2/h22-29,35-38H,5-21,34H2,1-4H3,(H,39,40,41);2*1-2H3/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32-;;/m1../s1
InChIKeyNLJPNTJGJSWOJM-OWMZYODCSA-N
XLogP5.81
TPSA166.67 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.07
LogP ≤ 55.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [6-[(8S)-5-[3-(4-aminobutylamino)propylamino]-4,4-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-methylhexan-3-yl] hydrogen sulfate;ethane with MolForge

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Related Compounds

[(3R)-6-[(3S,8S,10S,13R)-3-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate
CID 144703020
[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate;hydrate
CID 143567864
[6-[(5S)-3-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4,4-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate;methanol
CID 154687519
[6-[(5S)-3-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4,5-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate
CID 154687508
[(3R,6R)-6-[(3S,5R,7R,8S,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
CID 15298097
[(3R,6R)-6-[(3S,5R,7S,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
CID 73347379
[(6R)-6-[(3S,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
CID 46905382
bis([(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate);bis((2S)-2-hydroxypropanoic acid)
CID 169426778
[(3R,6R)-6-[(3S,5R,6R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-5,6-dideuterio-7-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
CID 158064884
[(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;bis((2S)-2-hydroxypropanoic acid)
CID 11948287
[(3R,6S)-6-[(3S,7S,10S,13R)-3-[3-[4-(2-aminoethylamino)butylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
CID 25216982
[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;2-hydroxypropanoic acid
CID 165413376

Frequently Asked Questions

What is the IUPAC name of [6-[(8S)-5-[3-(4-aminobutylamino)propylamino]-4,4-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-methylhexan-3-yl] hydrogen sulfate;ethane?
The IUPAC name of [6-[(8S)-5-[3-(4-aminobutylamino)propylamino]-4,4-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-methylhexan-3-yl] hydrogen sulfate;ethane (CID 154687491) is [6-[(8S)-5-[3-(4-aminobutylamino)propylamino]-4,4-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-methylhexan-3-yl] hydrogen sulfate;ethane.
What is the SMILES notation for [6-[(8S)-5-[3-(4-aminobutylamino)propylamino]-4,4-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-methylhexan-3-yl] hydrogen sulfate;ethane?
The canonical SMILES for [6-[(8S)-5-[3-(4-aminobutylamino)propylamino]-4,4-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-methylhexan-3-yl] hydrogen sulfate;ethane is CC.CC.CC(C)C(CCCC1CCC2C3CC[C@@]45OC4C(NCCCNCCCCN)C(O)(O)CC5(C)C3CCC12C)OS(=O)(=O)O.
What is the InChIKey of [6-[(8S)-5-[3-(4-aminobutylamino)propylamino]-4,4-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-methylhexan-3-yl] hydrogen sulfate;ethane?
The InChIKey is NLJPNTJGJSWOJM-OWMZYODCSA-N. The full InChI is InChI=1S/C33H61N3O7S.2C2H6/c1-22(2)27(43-44(39,40)41)10-7-9-23-11-12-25-24-13-16-32-29(42-32)28(36-20-8-19-35-18-6-5-17-34)33(37,38)21-31(32,4)26(24)14-15-30(23,25)3;2*1-2/h22-29,35-38H,5-21,34H2,1-4H3,(H,39,40,41);2*1-2H3/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32-;;/m1../s1.
What are the key properties of [6-[(8S)-5-[3-(4-aminobutylamino)propylamino]-4,4-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-methylhexan-3-yl] hydrogen sulfate;ethane?
[6-[(8S)-5-[3-(4-aminobutylamino)propylamino]-4,4-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-methylhexan-3-yl] hydrogen sulfate;ethane has a molecular weight of 704.07 g/mol, XLogP of 5.81, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(8S)-5-[3-(4-aminobutylamino)propylamino]-4,4-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-methylhexan-3-yl] hydrogen sulfate;ethane is sourced from PubChem (CID 154687491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).