didecyl-[2-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]ethyl]-methylazanium

C43H77N2O4+ — CID 127027972

IUPACdidecyl-[2-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]ethyl]-methylazanium
SMILESCCCCCCCCCC[N+](C)(CCCCCCCCCC)CCNC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C43H76N2O4/c1-6-8-10-12-14-16-18-20-29-45(5,30-21-19-17-15-13-11-9-7-2)31-28-44-40(48)43(49)27-25-37-36-23-22-34-32-35(46)24-26-41(34,3)39(36)38(47)33-42(37,43)4/h32,36-39,47,49H,6-31,33H2,1-5H3/p+1/t36-,37-,38-,39+,41-,42-,43-/m0/s1
InChIKeyJBHRMEXRIDOQNK-PBBLFLBTSA-O
MW686.10 g/mol
LogP9.06
Rot. Bonds22

About didecyl-[2-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]ethyl]-methylazanium

didecyl-[2-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]ethyl]-methylazanium (PubChem CID 127027972) has the molecular formula C43H77N2O4+ and a molecular weight of 686.10 g/mol. Its IUPAC name is didecyl-[2-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]ethyl]-methylazanium.

Molecular Properties

Compound Namedidecyl-[2-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]ethyl]-methylazanium
PubChem CID127027972
Molecular FormulaC43H77N2O4+
Molecular Weight686.10 g/mol
Exact Mass685.59
IUPAC Namedidecyl-[2-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]ethyl]-methylazanium
SMILESCCCCCCCCCC[N+](C)(CCCCCCCCCC)CCNC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C43H76N2O4/c1-6-8-10-12-14-16-18-20-29-45(5,30-21-19-17-15-13-11-9-7-2)31-28-44-40(48)43(49)27-25-37-36-23-22-34-32-35(46)24-26-41(34,3)39(36)38(47)33-42(37,43)4/h32,36-39,47,49H,6-31,33H2,1-5H3/p+1/t36-,37-,38-,39+,41-,42-,43-/m0/s1
InChIKeyJBHRMEXRIDOQNK-PBBLFLBTSA-O
XLogP9.06
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.10
LogP ≤ 59.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze didecyl-[2-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]ethyl]-methylazanium with MolForge

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Related Compounds

(11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 58363235
[2-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] octadecanoate
CID 99572711
(10R,13S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42620534
(8R,9R,10R,11R,13R,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124918404
[2-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
CID 50990171
(10R,11R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56635598
(8S,9S,10R,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 46856319
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;λ2-plumbane
CID 173344582
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 66696733
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;propanoic acid
CID 66615675

Frequently Asked Questions

What is the IUPAC name of didecyl-[2-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]ethyl]-methylazanium?
The IUPAC name of didecyl-[2-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]ethyl]-methylazanium (CID 127027972) is didecyl-[2-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]ethyl]-methylazanium.
What is the SMILES notation for didecyl-[2-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]ethyl]-methylazanium?
The canonical SMILES for didecyl-[2-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]ethyl]-methylazanium is CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCNC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of didecyl-[2-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]ethyl]-methylazanium?
The InChIKey is JBHRMEXRIDOQNK-PBBLFLBTSA-O. The full InChI is InChI=1S/C43H76N2O4/c1-6-8-10-12-14-16-18-20-29-45(5,30-21-19-17-15-13-11-9-7-2)31-28-44-40(48)43(49)27-25-37-36-23-22-34-32-35(46)24-26-41(34,3)39(36)38(47)33-42(37,43)4/h32,36-39,47,49H,6-31,33H2,1-5H3/p+1/t36-,37-,38-,39+,41-,42-,43-/m0/s1.
What are the key properties of didecyl-[2-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]ethyl]-methylazanium?
didecyl-[2-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]ethyl]-methylazanium has a molecular weight of 686.10 g/mol, XLogP of 9.06, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl-[2-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]ethyl]-methylazanium is sourced from PubChem (CID 127027972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).