[(3S,8R,9S,10R,13R,14R)-3-acetyloxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-14-yl]-methylidyneazanium

C27H33N2O2+ — CID 163445664

IUPAC[(3S,8R,9S,10R,13R,14R)-3-acetyloxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-14-yl]-methylidyneazanium
SMILESC#[N+][C@@]12CC=C(c3cccnc3)[C@@]1(C)CC[C@H]1[C@H]2CC=C2C[C@@H](OC(C)=O)CC[C@@]21C
InChIInChI=1S/C27H33N2O2/c1-18(30)31-21-9-12-25(2)20(16-21)7-8-24-23(25)10-13-26(3)22(11-14-27(24,26)28-4)19-6-5-15-29-17-19/h4-7,11,15,17,21,23-24H,8-10,12-14,16H2,1-3H3/q+1/t21-,23-,24+,25-,26+,27+/m0/s1
InChIKeyFQZUITCKJLSIBP-VKVVYBDYSA-N
MW417.57 g/mol
LogP6.05
Rot. Bonds2

About [(3S,8R,9S,10R,13R,14R)-3-acetyloxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-14-yl]-methylidyneazanium

[(3S,8R,9S,10R,13R,14R)-3-acetyloxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-14-yl]-methylidyneazanium (PubChem CID 163445664) has the molecular formula C27H33N2O2+ and a molecular weight of 417.57 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13R,14R)-3-acetyloxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-14-yl]-methylidyneazanium.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13R,14R)-3-acetyloxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-14-yl]-methylidyneazanium
PubChem CID163445664
Molecular FormulaC27H33N2O2+
Molecular Weight417.57 g/mol
Exact Mass417.25
IUPAC Name[(3S,8R,9S,10R,13R,14R)-3-acetyloxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-14-yl]-methylidyneazanium
SMILESC#[N+][C@@]12CC=C(c3cccnc3)[C@@]1(C)CC[C@H]1[C@H]2CC=C2C[C@@H](OC(C)=O)CC[C@@]21C
InChIInChI=1S/C27H33N2O2/c1-18(30)31-21-9-12-25(2)20(16-21)7-8-24-23(25)10-13-26(3)22(11-14-27(24,26)28-4)19-6-5-15-29-17-19/h4-7,11,15,17,21,23-24H,8-10,12-14,16H2,1-3H3/q+1/t21-,23-,24+,25-,26+,27+/m0/s1
InChIKeyFQZUITCKJLSIBP-VKVVYBDYSA-N
XLogP6.05
TPSA43.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,13R,14R)-3-acetyloxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-14-yl]-methylidyneazanium with MolForge

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Related Compounds

(E)-but-2-enedioic acid;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 87055578
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;ethanesulfonic acid
CID 75201460
[(3S,10R,13S)-13-methyl-17-pyridin-3-yl-10-(trideuteriomethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 140959469
(2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate
CID 118618047
[(3S,10R,13S)-1,1-dideuterio-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 140959497
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;4-methylbenzenesulfonic acid
CID 86582960
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 144878648
[(3S,10R,13S)-17-(5-deuterio-3-pyridinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 140959492
(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-aminoacetate
CID 118523815
[2-[(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]-triethylazanium
CID 91502803
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-amino-3-sulfanylpropanoate
CID 118523852
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate
CID 118523770

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13R,14R)-3-acetyloxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-14-yl]-methylidyneazanium?
The IUPAC name of [(3S,8R,9S,10R,13R,14R)-3-acetyloxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-14-yl]-methylidyneazanium (CID 163445664) is [(3S,8R,9S,10R,13R,14R)-3-acetyloxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-14-yl]-methylidyneazanium.
What is the SMILES notation for [(3S,8R,9S,10R,13R,14R)-3-acetyloxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-14-yl]-methylidyneazanium?
The canonical SMILES for [(3S,8R,9S,10R,13R,14R)-3-acetyloxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-14-yl]-methylidyneazanium is C#[N+][C@@]12CC=C(c3cccnc3)[C@@]1(C)CC[C@H]1[C@H]2CC=C2C[C@@H](OC(C)=O)CC[C@@]21C.
What is the InChIKey of [(3S,8R,9S,10R,13R,14R)-3-acetyloxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-14-yl]-methylidyneazanium?
The InChIKey is FQZUITCKJLSIBP-VKVVYBDYSA-N. The full InChI is InChI=1S/C27H33N2O2/c1-18(30)31-21-9-12-25(2)20(16-21)7-8-24-23(25)10-13-26(3)22(11-14-27(24,26)28-4)19-6-5-15-29-17-19/h4-7,11,15,17,21,23-24H,8-10,12-14,16H2,1-3H3/q+1/t21-,23-,24+,25-,26+,27+/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13R,14R)-3-acetyloxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-14-yl]-methylidyneazanium?
[(3S,8R,9S,10R,13R,14R)-3-acetyloxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-14-yl]-methylidyneazanium has a molecular weight of 417.57 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13R,14R)-3-acetyloxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-14-yl]-methylidyneazanium is sourced from PubChem (CID 163445664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).