1-O-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl] 10-O-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanedioate

C48H75NO6 — CID 123396409

IUPAC1-O-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl] 10-O-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanedioate
SMILESCC(C)CCC[C@@H](C)C1CCC2C3CCC4C[C@@H](OC(=O)CCCCCCCCC(=O)OCCn5c(O)c6c(c5O)C5C=CC6C5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C48H75NO6/c1-31(2)13-12-14-32(3)38-21-22-39-37-20-19-35-30-36(23-25-47(35,4)40(37)24-26-48(38,39)5)55-42(51)16-11-9-7-6-8-10-15-41(50)54-28-27-49-45(52)43-33-17-18-34(29-33)44(43)46(49)53/h17-18,31-40,52-53H,6-16,19-30H2,1-5H3/t32-,33?,34?,35?,36+,37?,38?,39?,40?,47+,48-/m1/s1
InChIKeyVQZMUIIDJMORAR-YXAULIGCSA-N
MW762.13 g/mol
LogP11.74
Rot. Bonds18

About 1-O-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl] 10-O-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanedioate

1-O-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl] 10-O-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanedioate (PubChem CID 123396409) has the molecular formula C48H75NO6 and a molecular weight of 762.13 g/mol. Its IUPAC name is 1-O-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl] 10-O-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanedioate.

Molecular Properties

Compound Name1-O-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl] 10-O-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanedioate
PubChem CID123396409
Molecular FormulaC48H75NO6
Molecular Weight762.13 g/mol
Exact Mass761.56
IUPAC Name1-O-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl] 10-O-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanedioate
SMILESCC(C)CCC[C@@H](C)C1CCC2C3CCC4C[C@@H](OC(=O)CCCCCCCCC(=O)OCCn5c(O)c6c(c5O)C5C=CC6C5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C48H75NO6/c1-31(2)13-12-14-32(3)38-21-22-39-37-20-19-35-30-36(23-25-47(35,4)40(37)24-26-48(38,39)5)55-42(51)16-11-9-7-6-8-10-15-41(50)54-28-27-49-45(52)43-33-17-18-34(29-33)44(43)46(49)53/h17-18,31-40,52-53H,6-16,19-30H2,1-5H3/t32-,33?,34?,35?,36+,37?,38?,39?,40?,47+,48-/m1/s1
InChIKeyVQZMUIIDJMORAR-YXAULIGCSA-N
XLogP11.74
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.13
LogP ≤ 511.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl] 10-O-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanedioate with MolForge

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Related Compounds

5-[3-[4-Ethyl-2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 53826635
Oxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate
CID 123635522
10-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-(4-ethyl-1,3-dihydroxy-6-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl)ethyl] decanedioate
CID 123838819

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl] 10-O-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanedioate?
The IUPAC name of 1-O-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl] 10-O-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanedioate (CID 123396409) is 1-O-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl] 10-O-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanedioate.
What is the SMILES notation for 1-O-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl] 10-O-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanedioate?
The canonical SMILES for 1-O-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl] 10-O-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanedioate is CC(C)CCC[C@@H](C)C1CCC2C3CCC4C[C@@H](OC(=O)CCCCCCCCC(=O)OCCn5c(O)c6c(c5O)C5C=CC6C5)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 1-O-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl] 10-O-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanedioate?
The InChIKey is VQZMUIIDJMORAR-YXAULIGCSA-N. The full InChI is InChI=1S/C48H75NO6/c1-31(2)13-12-14-32(3)38-21-22-39-37-20-19-35-30-36(23-25-47(35,4)40(37)24-26-48(38,39)5)55-42(51)16-11-9-7-6-8-10-15-41(50)54-28-27-49-45(52)43-33-17-18-34(29-33)44(43)46(49)53/h17-18,31-40,52-53H,6-16,19-30H2,1-5H3/t32-,33?,34?,35?,36+,37?,38?,39?,40?,47+,48-/m1/s1.
What are the key properties of 1-O-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl] 10-O-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanedioate?
1-O-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl] 10-O-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanedioate has a molecular weight of 762.13 g/mol, XLogP of 11.74, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl] 10-O-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanedioate is sourced from PubChem (CID 123396409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).